3-Nitrobenzoyl chloride C7H4ClNO3 structure

C7H4ClNO3 structure
Molecular Formula C7H4ClNO3
Average mass 185.565 Da
Density 1.5±0.1 g/cm3
Boiling Point 277.3±13.0 °C at 760 mmHg
Flash Point 121.5±19.8 °C
Molar Refractivity 43.0±0.3 cm3
Polarizability 17.1±0.5 10-24cm3
Surface Tension 54.3±3.0 dyne/cm
Molar Volume 127.7±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 277.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 121.5±19.8 °C
Index of Refraction: 1.589
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.70
ACD/KOC (pH 5.5): 355.48
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.70
ACD/KOC (pH 7.4): 355.48
Polar Surface Area: 63 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 127.7±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) = 1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 285.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): 79.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00536 (Modified Grain method)
 MP (exp database): 36 deg C
 BP (exp database): 276.5 deg C
 Subcooled liquid VP: 0.00673 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): 1788
 log Kow used: 1.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4130.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.19E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.320E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.25 (KowWin est)
 Log Kaw used: -4.673 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.923
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3542
 Biowin2 (Non-Linear Model) : 0.1057
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6195 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4716 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0054
 Biowin6 (MITI Non-Linear Model): 0.0085
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2403
 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): 0.897 Pa (0.00673 mm Hg)
 Log Koa (Koawin est ): 5.923
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.34E-006 
 Octanol/air (Koa) model: 2.06E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000121 
 Mackay model : 0.000267 
 Octanol/air (Koa) model: 1.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2221 E-12 cm3/molecule-sec
 Half-Life = 48.148 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000194 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 59.46
 Log Koc: 1.774 

 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 = 0.266 (BCF = 1.844)
 log Kow used: 1.25 (estimated)

 Volatilization from Water:
 Henry LC: 5.19E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1538 hours (64.09 days)
 Half-Life from Model Lake : 1.689E+004 hours (703.9 days)

 Removal In Wastewater Treatment:
 Total removal: 1.95 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.82 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.95 1.16e+003 1000 
 Water 41.7 900 1000 
 Soil 55.2 1.8e+003 1000 
 Sediment 0.0943 8.1e+003 0 
 Persistence Time: 791 hr




 

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