Zacopride C15H20ClN3O2 structure

C15H20ClN3O2 structure
Molecular Formula C15H20ClN3O2
Average mass 309.791 Da
Density 1.3±0.1 g/cm3
Boiling Point 456.5±45.0 °C at 760 mmHg
Flash Point 229.9±28.7 °C
Molar Refractivity 82.1±0.4 cm3
Polarizability 32.6±0.5 10-24cm3
Surface Tension 59.1±5.0 dyne/cm
Molar Volume 232.5±5.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 456.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.9±28.7 °C
Index of Refraction: 1.624
Molar Refractivity: 82.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.50
Polar Surface Area: 68 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 232.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 480.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 203.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-009 (Modified Grain method)
Subcooled liquid VP: 8.7E-008 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 305.5
log Kow used: 1.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14680 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Aromatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.25E-017 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.508E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.81 (KowWin est)
Log Kaw used: -15.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.846
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3207
Biowin2 (Non-Linear Model) : 0.0694
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8059 (months )
Biowin4 (Primary Survey Model) : 3.1216 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0164
Biowin6 (MITI Non-Linear Model): 0.0049
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1003
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.16E-005 Pa (8.7E-008 mm Hg)
Log Koa (Koawin est ): 16.846
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.259 
Octanol/air (Koa) model: 1.72E+004 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.903 
Mackay model : 0.954 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 262.8515 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.298 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 734.7
Log Koc: 2.866 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.695 (BCF = 4.949)
log Kow used: 1.81 (estimated)
Volatilization from Water:
Henry LC: 2.25E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.58E+013 hours (1.908E+012 days)
Half-Life from Model Lake : 4.996E+014 hours (2.082E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.10 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.01 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.63e-009 0.977 1000 
Water 27.5 1.44e+003 1000 
Soil 72.5 2.88e+003 1000 
Sediment 0.0887 1.3e+004 0 
Persistence Time: 1.72e+003 hr

Click to predict properties on the Chemicalize site

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