ChemSpider 2D Image | Ethyl (2Z)-3-amino-2-nitroacrylate | C5H8N2O4

Ethyl (2Z)-3-amino-2-nitroacrylate

  • Molecular FormulaC5H8N2O4
  • Average mass160.128 Da
  • Monoisotopic mass160.048401 Da
  • ChemSpider ID4824247

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-Amino-2-nitroacrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-amino-2-nitro-, ethyl ester, (2Z)- [ACD/Index Name]
Ethyl (2Z)-3-amino-2-nitroacrylate [ACD/IUPAC Name]
Ethyl-(2Z)-3-amino-2-nitroacrylat [German] [ACD/IUPAC Name]
58651-35-7 [RN]
ETHYL (2Z)-3-AMINO-2-NITROPROP-2-ENOATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 272.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 118.8±24.6 °C
Index of Refraction: 1.498
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.69
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.81
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.81
Polar Surface Area: 98 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 124.4±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00962  (Modified Grain method)
    Subcooled liquid VP: 0.0194 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):  3.764e+005
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.385E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -8.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9993
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0100  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8889  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6688
   Biowin6 (MITI Non-Linear Model):   0.6323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0581
 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):  2.59 Pa (0.0194 mm Hg)
  Log Koa (Koawin est  ): 8.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-006 
       Octanol/air (Koa) model:  0.000131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.19E-005 
       Mackay model           :  9.28E-005 
       Octanol/air (Koa) model:  0.0104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4415 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.854 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.017500 E-17 cm3/molecule-sec
      Half-Life =    65.486 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.32
      Log Koc:  1.286 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.232E+007  hours   (9.298E+005 days)
    Half-Life from Model Lake : 2.434E+008  hours   (1.014E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000779        9.65         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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