ChemSpider 2D Image | Methyl 3,4-dichloro-5-nitrobenzoate | C8H5Cl2NO4

Methyl 3,4-dichloro-5-nitrobenzoate

  • Molecular FormulaC8H5Cl2NO4
  • Average mass250.036 Da
  • Monoisotopic mass248.959564 Da
  • ChemSpider ID101288

More details:

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

263-858-7 [EINECS]
3,4-Dichloro-5-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
63105-53-3 [RN]
Benzoic acid, 3,4-dichloro-5-nitro-, methyl ester [ACD/Index Name]
Methyl 3,4-dichloro-5-nitrobenzoate [ACD/IUPAC Name]
Methyl-3,4-dichlor-5-nitrobenzoat [German] [ACD/IUPAC Name]
3,4-Dichloro-5-nitro-benzoic acid methyl ester
63978-73-4 [RN]
BENZOIC ACID 3,4-DICHLORO-5-NITRO-,METHYL ESTER
MFCD12172531

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 342.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 160.8±26.5 °C
    Index of Refraction: 1.581
    Molar Refractivity: 54.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.58
    ACD/KOC (pH 5.5): 937.37
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.58
    ACD/KOC (pH 7.4): 937.37
    Polar Surface Area: 72 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 163.1±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000435 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):  30.01
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-008  atm-m3/mole
   Group Method:   1.09E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.545E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -5.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1328
   Biowin2 (Non-Linear Model)     :   0.0473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2040  (months      )
   Biowin4 (Primary Survey Model) :   3.2769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1536
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2811
 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):  0.058 Pa (0.000435 mm Hg)
  Log Koa (Koawin est  ): 8.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-005 
       Octanol/air (Koa) model:  6.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00186 
       Mackay model           :  0.00412 
       Octanol/air (Koa) model:  0.0054 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2253 E-12 cm3/molecule-sec
      Half-Life =    47.466 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00299 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  244.4
      Log Koc:  2.388 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.734E+001  L/mol-sec
  Kb Half-Life at pH 8:       7.042  hours  
  Kb Half-Life at pH 7:       2.934  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.560 (BCF = 36.3)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8495  hours   (354 days)
    Half-Life from Model Lake : 9.281E+004  hours   (3867 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.427           1.14e+003    1000       
   Water     12.3            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.262           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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