ChemSpider 2D Image | Methyl (2E)-3-nitroacrylate | C4H5NO4

Methyl (2E)-3-nitroacrylate

  • Molecular FormulaC4H5NO4
  • Average mass131.087 Da
  • Monoisotopic mass131.021851 Da
  • ChemSpider ID9030776

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Nitroacrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-nitro-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-3-nitroacrylate [ACD/IUPAC Name]
Methyl-(2E)-3-nitroacrylat [German] [ACD/IUPAC Name]
4749-37-5 [RN]
52745-92-3 [RN]
Methyl (E)-3-nitroacrylate
Methyl 3-nitroacrylate [ACD/IUPAC Name]
METHYL3-NITROACRYLATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 199.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 102.3±24.6 °C
Index of Refraction: 1.457
Molar Refractivity: 28.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.11
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.11
Polar Surface Area: 72 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 104.4±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.511  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.719e+004
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7123e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -5.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8593
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0497  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8876  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6787
   Biowin6 (MITI Non-Linear Model):   0.7797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7813
 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):  62.1 Pa (0.466 mm Hg)
  Log Koa (Koawin est  ): 5.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-008 
       Octanol/air (Koa) model:  3.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-006 
       Mackay model           :  3.86E-006 
       Octanol/air (Koa) model:  2.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2956 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =   4.8276 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.490 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.216 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.017500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.888
      Log Koc:  0.897 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.406E+000  L/mol-sec
  Kb Half-Life at pH 8:      20.469  hours  
  Kb Half-Life at pH 7:       8.529  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5780  hours   (240.8 days)
    Half-Life from Model Lake : 6.315E+004  hours   (2631 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.75            58.6         1000       
   Water     41.7            360          1000       
   Soil      56.4            720          1000       
   Sediment  0.0768          3.24e+003    0          
     Persistence Time: 466 hr

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