ChemSpider 2D Image | 2-Nitrophenyl Chloroformate | C7H4ClNO4

2-Nitrophenyl Chloroformate

  • Molecular FormulaC7H4ClNO4
  • Average mass201.564 Da
  • Monoisotopic mass200.982880 Da
  • ChemSpider ID2658242

More details:






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

2-Nitrophenyl carbonochloridate [ACD/IUPAC Name]
2-Nitrophenyl Chloroformate
2-Nitrophenylcarbonochloridat [German] [ACD/IUPAC Name]
50353-00-9 [RN]
Carbonochloridate de 2-nitrophényle [French] [ACD/IUPAC Name]
Carbonochloridic acid, 2-nitrophenyl ester [ACD/Index Name]
(2-nitrophenyl) carbonochloridate
2-NITROPHENYLCHLOROFORMATE
CARBONOCHLORIDIC ACID, NITROPHENYL ESTER
O-NITROPHENYL CHLOROFORMATE

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

MFCD00013371 [DBID]
328731_ALDRICH [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 277.5±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: 121.6±19.8 °C
Index of Refraction: 1.577
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.72
ACD/KOC (pH 5.5): 511.48
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.72
ACD/KOC (pH 7.4): 511.48
Polar Surface Area: 72 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 133.8±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00103  (Modified Grain method)
    Subcooled liquid VP: 0.00336 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):  1752
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1687.8 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 :   3.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.559E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -3.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3465
   Biowin2 (Non-Linear Model)     :   0.0861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0422
   Biowin6 (MITI Non-Linear Model):   0.0054
 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):  0.448 Pa (0.00336 mm Hg)
  Log Koa (Koawin est  ): 5.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-006 
       Octanol/air (Koa) model:  2.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000242 
       Mackay model           :  0.000535 
       Octanol/air (Koa) model:  2.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2513 E-12 cm3/molecule-sec
      Half-Life =    42.558 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.7
      Log Koc:  2.040 

 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 = 0.201 (BCF = 1.589)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      243.8  hours   (10.16 days)
    Half-Life from Model Lake :       2779  hours   (115.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.95            1.02e+003    1000       
   Water     45.1            900          1000       
   Soil      49.9            1.8e+003     1000       
   Sediment  0.0993          8.1e+003     0          
     Persistence Time: 659 hr




                    

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