1-(2-Chlorophenyl)-N-methyl-2-propanamine C10H14ClN structure

C10H14ClN structure
Molecular Formula C10H14ClN
Average mass 183.678 Da
Density 1.0±0.1 g/cm3
Boiling Point 249.1±15.0 °C at 760 mmHg
Flash Point 104.4±20.4 °C
Molar Refractivity 53.5±0.3 cm3
Polarizability 21.2±0.5 10-24cm3
Surface Tension 33.6±3.0 dyne/cm
Molar Volume 176.4±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 249.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 104.4±20.4 °C
Index of Refraction: 1.519
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.99
Polar Surface Area: 12 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 176.4±3.0 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) = 2.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 245.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0285 (Modified Grain method)
Subcooled liquid VP: 0.0335 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): 1921
log Kow used: 2.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1070.9 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.75E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.586E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.87 (KowWin est)
Log Kaw used: -4.145 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.015
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6862
Biowin2 (Non-Linear Model) : 0.5180
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5362 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3921 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1325
Biowin6 (MITI Non-Linear Model): 0.0481
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2174
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): 4.47 Pa (0.0335 mm Hg)
Log Koa (Koawin est ): 7.015
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.72E-007 
Octanol/air (Koa) model: 2.54E-006 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.43E-005 
Mackay model : 5.37E-005 
Octanol/air (Koa) model: 0.000203 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.4437 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.435 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.9E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2662
Log Koc: 3.425 
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 = 1.507 (BCF = 32.11)
log Kow used: 2.87 (estimated)
Volatilization from Water:
Henry LC: 1.75E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 454.8 hours (18.95 days)
Half-Life from Model Lake : 5075 hours (211.5 days)
Removal In Wastewater Treatment:
Total removal: 4.82 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.61 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.136 2.87 1000 
Water 20.2 900 1000 
Soil 79.3 1.8e+003 1000 
Sediment 0.347 8.1e+003 0 
Persistence Time: 994 hr

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