p-Chlorophenyl isocyanate C7H4ClNO structure

C7H4ClNO structure
Molecular Formula C7H4ClNO
Average mass 153.566 Da
Density 1.2±0.1 g/cm3
Boiling Point 204.2±13.0 °C at 760 mmHg
Flash Point 76.0±9.1 °C
Molar Refractivity 40.8±0.5 cm3
Polarizability 16.2±0.5 10-24cm3
Surface Tension 41.3±7.0 dyne/cm
Molar Volume 127.8±7.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 204.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 76.0±9.1 °C
Index of Refraction: 1.551
Molar Refractivity: 40.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.61
ACD/KOC (pH 5.5): 1290.25
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.61
ACD/KOC (pH 7.4): 1290.25
Polar Surface Area: 29 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 41.3±7.0 dyne/cm
Molar Volume: 127.8±7.0 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) = 3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 191.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): -6.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.251 (Modified Grain method)
 MP (exp database): 30 deg C
 BP (exp database): 203.5 deg C
 VP (exp database): 1.94E-01 mm Hg at 25 deg C
 Subcooled liquid VP: 0.217 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 125.7
 log Kow used: 3.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 334.47 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.72E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.035E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.24 (KowWin est)
 Log Kaw used: -2.153 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.393
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4920
 Biowin2 (Non-Linear Model) : 0.2337
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6532 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4608 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2943
 Biowin6 (MITI Non-Linear Model): 0.1616
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0521
 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): 28.9 Pa (0.217 mm Hg)
 Log Koa (Koawin est ): 5.393
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.04E-007 
 Octanol/air (Koa) model: 6.07E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.75E-006 
 Mackay model : 8.29E-006 
 Octanol/air (Koa) model: 4.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.5047 E-12 cm3/molecule-sec
 Half-Life = 7.109 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 85.303 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.02E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1547
 Log Koc: 3.189 

 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 = 1.793 (BCF = 62.07)
 log Kow used: 3.24 (estimated)

 Volatilization from Water:
 Henry LC: 0.000172 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.483 hours
 Half-Life from Model Lake : 163.7 hours (6.822 days)

 Removal In Wastewater Treatment:
 Total removal: 15.23 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.86 percent
 Total to Air: 7.23 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.74 171 1000 
 Water 13.7 900 1000 
 Soil 82 1.8e+003 1000 
 Sediment 0.539 8.1e+003 0 
 Persistence Time: 921 hr


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