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CTS: Chemical Transformation Simulator
1.3.2.2
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Calculate Physicochemical Properties Batch Run
Upload a text file of SMILES strings organized into a single column
(
View/download sample batch input file
):
File to upload:
List of chemicals from file:
Select physicochemical properties for batch chemicals
ChemAxon
EPI Suite
TEST
OPERA
Geometric Mean
Measured
All
Neutral Species Properties:
Melting Point (°C)
Boiling Point (°C)
Water Solubility (mg/L)
Vapor Pressure (mmHg)
Ionization Constant
Henry's Law Constant (atm-m
3
/mol)
Octanol/Water Partition Coefficient (log)
Organic Carbon Partition Coefficient (log(L/kg))
Bioconcentration Factor (log(L/kg))
Bioaccumulation Factor (log(L/kg))
pH-Dependent Properties
at pH:
Octanol/Water Distribution Coefficient (log)
Water Solubility (mg/L)
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CTS Workflows
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Execute CTS Workflows
Calculate Chemical Speciation
Calculate Physicochemical Properties
Run single chemical
Run batch file
Generate Transformation Products
Documentation
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