ChemSpider 2D Image | Methyl 2-nitropropanoate | C4H7NO4

Methyl 2-nitropropanoate

  • Molecular FormulaC4H7NO4
  • Average mass133.103 Da
  • Monoisotopic mass133.037506 Da
  • ChemSpider ID476800

More details:

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

2-Nitropropanoate de méthyle [French] [ACD/IUPAC Name]
2-Nitropropanoic acid methyl ester
6118-50-9 [RN]
Methyl 2-nitropropanoate [ACD/IUPAC Name]
Methyl-2-nitropropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-nitro-, methyl ester [ACD/Index Name]
Propionic acid, 2-nitro-, methyl ester
methyl 2-nitro-propionate
Methyl 2-nitropropionate
MFCD00233099
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 170.8±13.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 77.0±21.8 °C
Index of Refraction: 1.423
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.40
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.22
Polar Surface Area: 72 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 111.2±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5948
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3171e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.769E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -5.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8584
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0452  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8847  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6100
   Biowin6 (MITI Non-Linear Model):   0.7443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6829
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  155 Pa (1.16 mm Hg)
  Log Koa (Koawin est  ): 6.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-008 
       Octanol/air (Koa) model:  3.76E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-007 
       Mackay model           :  1.55E-006 
       Octanol/air (Koa) model:  3.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3666 E-12 cm3/molecule-sec
      Half-Life =    29.173 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.13E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.218
      Log Koc:  0.858 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.035E+001  L/mol-sec
  Kb Half-Life at pH 8:       6.343  hours  
  Kb Half-Life at pH 7:       2.643  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5080  hours   (211.7 days)
    Half-Life from Model Lake : 5.551E+004  hours   (2313 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.24            700          1000       
   Water     37.2            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 522 hr

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