ChemSpider 2D Image | Methyl 3-nitro-o-toluate | C9H9NO4

Methyl 3-nitro-o-toluate

  • Molecular FormulaC9H9NO4
  • Average mass195.172 Da
  • Monoisotopic mass195.053162 Da
  • ChemSpider ID522627

More details:

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

2-Méthyl-3-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
59382-59-1 [RN]
Benzoic acid, 2-methyl-3-nitro-, methyl ester [ACD/Index Name]
Methyl 2-methyl-3-nitrobenzoate [ACD/IUPAC Name]
Methyl 3-nitro-o-toluate [ACD/IUPAC Name]
Methyl-2-methyl-3-nitrobenzoat [German] [ACD/IUPAC Name]
WNR B1 CVO1 [WLN]
[59382-59-1] [RN]
2-(Methoxycarbonyl)-6-nitrotoluene
2-Methyl-3-nitrobenzoic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1964020 [Beilstein] [DBID]
366765_ALDRICH [DBID]
68028_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC02149906 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 286.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 128.7±23.8 °C
Index of Refraction: 1.548
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 36.91
ACD/KOC (pH 5.5): 460.64
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.91
ACD/KOC (pH 7.4): 460.64
Polar Surface Area: 72 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 155.4±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000618  (Modified Grain method)
    Subcooled liquid VP: 0.00226 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):  252.7
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  600.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-007  atm-m3/mole
   Group Method:   1.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.281E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -5.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5784
   Biowin2 (Non-Linear Model)     :   0.9157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3542
   Biowin6 (MITI Non-Linear Model):   0.0848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0562
 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):  0.301 Pa (0.00226 mm Hg)
  Log Koa (Koawin est  ): 7.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-006 
       Octanol/air (Koa) model:  6.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000359 
       Mackay model           :  0.000796 
       Octanol/air (Koa) model:  0.000492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5580 E-12 cm3/molecule-sec
      Half-Life =    19.169 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.9
      Log Koc:  2.179 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.432E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.604  days   
  Kb Half-Life at pH 7:      56.038  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.989 (BCF = 9.745)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5051  hours   (210.4 days)
    Half-Life from Model Lake : 5.521E+004  hours   (2301 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       1.01            460          1000       
   Water     22.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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