ChemSpider 2D Image | Ethyl (2E)-3-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]acrylate | C14H15NO7

Ethyl (2E)-3-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]acrylate

  • Molecular FormulaC14H15NO7
  • Average mass309.271 Da
  • Monoisotopic mass309.084839 Da
  • ChemSpider ID4465298
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[4-(2-Méthoxy-2-oxoéthoxy)-3-nitrophényl]acrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-3-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]acrylate [ACD/IUPAC Name]
Ethyl-(2E)-3-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]acrylat [German] [ACD/IUPAC Name]
3-(4-Methoxycarbonylmethoxy-3-nitro-phenyl)-acrylic acid ethyl ester
893764-77-7 [RN]
c14h15no7
ethyl (2E)-3-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]prop-2-enoate
ethyl (2E)-3-{4-[(methoxycarbonyl)methoxy]-3-nitrophenyl}prop-2-enoate
ethyl (E)-3-[4-(2-methoxy-2-oxoethoxy)-3-nitrophenyl]prop-2-enoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4071/0173423 [DBID]
ZINC04779417 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 463.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 197.1±29.3 °C
Index of Refraction: 1.561
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.86
ACD/KOC (pH 5.5): 306.15
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.86
ACD/KOC (pH 7.4): 306.15
Polar Surface Area: 108 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 239.2±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-006  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  49.14
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-011  atm-m3/mole
   Group Method:   5.11E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -9.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7755
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8282  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6238
   Biowin6 (MITI Non-Linear Model):   0.2182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6032
 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):  0.00239 Pa (1.79E-005 mm Hg)
  Log Koa (Koawin est  ): 11.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.0542 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0434 
       Mackay model           :  0.0914 
       Octanol/air (Koa) model:  0.813 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9122 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  28.5722 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.953 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.492 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.2
      Log Koc:  2.299 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.464E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.797  days   
  Kb Half-Life at pH 7:      17.971  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.061 (BCF = 11.51)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.767E+007  hours   (1.986E+006 days)
    Half-Life from Model Lake :   5.2E+008  hours   (2.167E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.000198        7.19         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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