ChemSpider 2D Image | Ethyl (2Z)-3-ethoxy-2-nitroacrylate | C7H11NO5

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

  • Molecular FormulaC7H11NO5
  • Average mass189.166 Da
  • Monoisotopic mass189.063721 Da
  • ChemSpider ID9576132

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-Éthoxy-2-nitroacrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-ethoxy-2-nitro-, ethyl ester, (2Z)- [ACD/Index Name]
51255-23-3 [RN]
Ethyl (2Z)-3-ethoxy-2-nitro-2-propenoate
Ethyl (2Z)-3-ethoxy-2-nitroacrylate [ACD/IUPAC Name]
Ethyl-(2Z)-3-ethoxy-2-nitroacrylat [German] [ACD/IUPAC Name]
58651-55-1 [RN]
AK164007
AKOS024464874
ETHYL (2Z)-3-ETHOXY-2-NITROPROP-2-ENOATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 279.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.8±3.0 kJ/mol
    Flash Point: 125.5±27.9 °C
    Index of Refraction: 1.461
    Molar Refractivity: 43.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 2.80
    ACD/KOC (pH 5.5): 72.73
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 2.80
    ACD/KOC (pH 7.4): 72.73
    Polar Surface Area: 81 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 160.1±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00732  (Modified Grain method)
    Subcooled liquid VP: 0.0138 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):  2551
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8714e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.142E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -6.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4843
   Biowin2 (Non-Linear Model)     :   0.7256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9127  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7940  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6004
   Biowin6 (MITI Non-Linear Model):   0.5817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5700
 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):  1.84 Pa (0.0138 mm Hg)
  Log Koa (Koawin est  ): 7.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-006 
       Octanol/air (Koa) model:  3.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-005 
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  0.000284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8730 E-12 cm3/molecule-sec
      Half-Life =     0.674 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.086 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec
      Half-Life =    13.097 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.111 (BCF = 1.29)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.238E+004  hours   (1766 days)
    Half-Life from Model Lake : 4.625E+005  hours   (1.927E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.341           15.4         1000       
   Water     35.9            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0727          3.24e+003    0          
     Persistence Time: 540 hr

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