ChemSpider 2D Image | 2-Methyl-2-propanyl (E)-2-nitrovinyl (2E)-2-butenedioate | C10H13NO6

2-Methyl-2-propanyl (E)-2-nitrovinyl (2E)-2-butenedioate

  • Molecular FormulaC10H13NO6
  • Average mass243.213 Da
  • Monoisotopic mass243.074280 Da
  • ChemSpider ID4580732

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Butènedioate de 2-méthyl-2-propanyle et de (E)-2-nitrovinyle [French] [ACD/IUPAC Name]
2-Butenedioic acid, 1,1-dimethylethyl (E)-2-nitroethenyl ester, (2E)- [ACD/Index Name]
2-Methyl-2-propanyl (E)-2-nitrovinyl (2E)-2-butenedioate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(E)-2-nitrovinyl-(2E)-2-butendioat [German] [ACD/IUPAC Name]

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

AIDS153315 [DBID]
AIDS-153315 [DBID]
NSC699788 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 320.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 129.3±25.7 °C
Index of Refraction: 1.490
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.16
ACD/KOC (pH 5.5): 156.40
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.16
ACD/KOC (pH 7.4): 156.40
Polar Surface Area: 98 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 200.6±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00177  (Modified Grain method)
    Subcooled liquid VP: 0.00197 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):  213.1
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.658E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -6.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7962
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8013  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7696
   Biowin6 (MITI Non-Linear Model):   0.7247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3127
 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):  0.263 Pa (0.00197 mm Hg)
  Log Koa (Koawin est  ): 8.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  0.000211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000412 
       Mackay model           :  0.000913 
       Octanol/air (Koa) model:  0.0166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8208 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  21.2718 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.820 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    6.034 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.096250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.192500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    11.906 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     5.953 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.54
      Log Koc:  1.470 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.837E+002  L/mol-sec
  Kb Half-Life at pH 8:      11.743  minutes
  Kb Half-Life at pH 7:       1.957  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.826 (BCF = 6.703)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.369E+005  hours   (1.404E+004 days)
    Half-Life from Model Lake : 3.676E+006  hours   (1.532E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.0252          13           1000       
   Water     23.7            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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