2,4-Dinitrobenzoyl chloride C7H3ClN2O5 structure

C7H3ClN2O5 structure
Molecular Formula C7H3ClN2O5
Average mass 230.562 Da
Density 1.7±0.1 g/cm3
Boiling Point 352.1±22.0 °C at 760 mmHg
Flash Point 166.7±22.3 °C
Molar Refractivity 49.6±0.3 cm3
Polarizability 19.7±0.5 10-24cm3
Surface Tension 69.0±3.0 dyne/cm
Molar Volume 139.5±3.0 cm3

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

Density: 1.7±0.1 g/cm3
Boiling Point: 352.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.7±22.3 °C
Index of Refraction: 1.629
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.82
ACD/KOC (pH 5.5): 216.07
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.82
ACD/KOC (pH 7.4): 216.07
Polar Surface Area: 109 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 69.0±3.0 dyne/cm
Molar Volume: 139.5±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) = 1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 349.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 124.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.4E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000135 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): 1496
 log Kow used: 1.07 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.05E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.839E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.07 (KowWin est)
 Log Kaw used: -7.077 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.147
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0277
 Biowin2 (Non-Linear Model) : 0.0051
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3505 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2983 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3243
 Biowin6 (MITI Non-Linear Model): 0.0002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1217
 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): 0.018 Pa (0.000135 mm Hg)
 Log Koa (Koawin est ): 8.147
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000167 
 Octanol/air (Koa) model: 3.44E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00598 
 Mackay model : 0.0132 
 Octanol/air (Koa) model: 0.00275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0136 E-12 cm3/molecule-sec
 Half-Life = 788.172 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00957 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 70
 Log Koc: 1.845 

 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 = 0.125 (BCF = 1.335)
 log Kow used: 1.07 (estimated)

 Volatilization from Water:
 Henry LC: 2.05E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.337E+005 hours (1.807E+004 days)
 Half-Life from Model Lake : 4.731E+006 hours (1.971E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 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 0.0264 1.89e+004 1000 
 Water 39.9 900 1000 
 Soil 60 1.8e+003 1000 
 Sediment 0.0855 8.1e+003 0 
 Persistence Time: 1.06e+003 hr




 

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