ChemSpider 2D Image | Methyl 2,4-dimethoxy-5-nitrobenzoate | C10H11NO6

Methyl 2,4-dimethoxy-5-nitrobenzoate

  • Molecular FormulaC10H11NO6
  • Average mass241.197 Da
  • Monoisotopic mass241.058640 Da
  • ChemSpider ID9797587

More details:

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

2,4-Diméthoxy-5-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dimethoxy-5-nitro-, methyl ester [ACD/Index Name]
Methyl 2,4-dimethoxy-5-nitrobenzoate [ACD/IUPAC Name]
Methyl-2,4-dimethoxy-5-nitrobenzoat [German] [ACD/IUPAC Name]
2,4-dimethoxy-5-nitro-benzoic acid methyl ester
81574-75-6 [RN]
MFCD08693360

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 388.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 180.2±28.5 °C
    Index of Refraction: 1.531
    Molar Refractivity: 57.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.80
    ACD/KOC (pH 5.5): 326.28
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.80
    ACD/KOC (pH 7.4): 326.28
    Polar Surface Area: 91 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 187.2±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000245 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):  308.1
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  551.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-010  atm-m3/mole
   Group Method:   9.96E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.946E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -7.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7657
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7746  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5588
   Biowin6 (MITI Non-Linear Model):   0.1899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7203
 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):  0.0327 Pa (0.000245 mm Hg)
  Log Koa (Koawin est  ): 9.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-005 
       Octanol/air (Koa) model:  0.000809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00331 
       Mackay model           :  0.00729 
       Octanol/air (Koa) model:  0.0608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3995 E-12 cm3/molecule-sec
      Half-Life =     0.938 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0053 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.21
      Log Koc:  1.674 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.502E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.339  days   
  Kb Half-Life at pH 7:      53.393  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.692 (BCF = 4.92)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9131  hours   (380.5 days)
    Half-Life from Model Lake : 9.974E+004  hours   (4156 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.548           22.5         1000       
   Water     30.7            900          1000       
   Soil      68.7            1.8e+003     1000       
   Sediment  0.0971          8.1e+003     0          
     Persistence Time: 970 hr

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