ChemSpider 2D Image | 4-Nitrobenzyl chloroformate | C8H6ClNO4

4-Nitrobenzyl chloroformate

  • Molecular FormulaC8H6ClNO4
  • Average mass215.590 Da
  • Monoisotopic mass214.998535 Da
  • ChemSpider ID70581

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4-nitrophenyl)methyl carbonochloridate
224-708-6 [EINECS]
4457-32-3 [RN]
4-Nitrobenzyl carbonochloridate [ACD/IUPAC Name]
4-Nitrobenzyl chloroformate
4-Nitrobenzylcarbonochloridat [German] [ACD/IUPAC Name]
4-nitrobenzylchlorocarbonat
Carbonochloridate de 4-nitrobenzyle [French] [ACD/IUPAC Name]
Carbonochloridic acid, (4-nitrophenyl)methyl ester [ACD/Index Name]
Chlorocarbonate de 4-nitrobenzyle
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

912446 [DBID]
222801_ALDRICH [DBID]
23230_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC02567962 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 330.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 153.8±23.2 °C
Index of Refraction: 1.571
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.36
ACD/KOC (pH 5.5): 516.97
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.36
ACD/KOC (pH 7.4): 516.97
Polar Surface Area: 72 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 149.0±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000375  (Modified Grain method)
    Subcooled liquid VP: 0.00153 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):  563.9
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  524.22 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 :   7.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.886E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -4.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3399
   Biowin2 (Non-Linear Model)     :   0.0717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1397
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2330
 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):  0.204 Pa (0.00153 mm Hg)
  Log Koa (Koawin est  ): 6.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-005 
       Octanol/air (Koa) model:  3.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000531 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  2.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0999 E-12 cm3/molecule-sec
      Half-Life =     5.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.1
      Log Koc:  2.297 

 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 = 0.579 (BCF = 3.796)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1149  hours   (47.89 days)
    Half-Life from Model Lake : 1.266E+004  hours   (527.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.3             122          1000       
   Water     35.8            900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 812 hr

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