ChemSpider 2D Image | Methyl (2E)-3-(4-acetoxy-3-methoxyphenyl)-2-nitroacrylate | C13H13NO7

Methyl (2E)-3-(4-acetoxy-3-methoxyphenyl)-2-nitroacrylate

  • Molecular FormulaC13H13NO7
  • Average mass295.245 Da
  • Monoisotopic mass295.069214 Da
  • ChemSpider ID4775002

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Acétoxy-3-méthoxyphényl)-2-nitroacrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[4-(acetyloxy)-3-methoxyphenyl]-2-nitro-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-3-(4-acetoxy-3-methoxyphenyl)-2-nitroacrylate [ACD/IUPAC Name]
Methyl-(2E)-3-(4-acetoxy-3-methoxyphenyl)-2-nitroacrylat [German] [ACD/IUPAC Name]
methyl (2E)-3-(4-acetyloxy-3-methoxyphenyl)-2-nitroprop-2-enoate

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

ZINC03094968 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 408.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 170.6±30.7 °C
Index of Refraction: 1.558
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 14.01
ACD/KOC (pH 5.5): 230.31
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.01
ACD/KOC (pH 7.4): 230.31
Polar Surface Area: 108 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 224.6±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-006  (Modified Grain method)
    Subcooled liquid VP: 4.07E-005 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):  67.55
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1230.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.451E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -9.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0873
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9568  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7485
   Biowin6 (MITI Non-Linear Model):   0.6602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7593
 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):  0.00543 Pa (4.07E-005 mm Hg)
  Log Koa (Koawin est  ): 12.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000553 
       Octanol/air (Koa) model:  0.269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0196 
       Mackay model           :  0.0424 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1521 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.794 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.210000 E-17 cm3/molecule-sec
      Half-Life =     5.457 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.83
      Log Koc:  1.986 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.385E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.791  days   
  Kb Half-Life at pH 7:      57.907  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.011 (BCF = 10.25)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.712E+008  hours   (1.13E+007 days)
    Half-Life from Model Lake : 2.958E+009  hours   (1.233E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       7.07e-005       10.6         1000       
   Water     20.6            360          1000       
   Soil      79.3            720          1000       
   Sediment  0.0951          3.24e+003    0          
     Persistence Time: 732 hr

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