ChemSpider 2D Image | Ethyl 3-(1,3-benzodioxol-5-yl)acrylate | C12H12O4

Ethyl 3-(1,3-benzodioxol-5-yl)acrylate

  • Molecular FormulaC12H12O4
  • Average mass220.221 Da
  • Monoisotopic mass220.073563 Da
  • ChemSpider ID4525581
  • Double-bond stereo - Double-bond stereo


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

(2E)-3-(1,3-Benzodioxol-5-yl)acrylate d'éthyle [French] [ACD/IUPAC Name]
24393-66-6 [RN]
246-220-2 [EINECS]
2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)-, ethyl ester, (2E)- [ACD/Index Name]
2-Propenoic acid, 3-(1,3-benzodioxol-5-yl)-, ethyl ester, (E)-
Ethyl (2E)-3-(1,3-benzodioxol-5-yl)-2-propenoate
Ethyl (2E)-3-(1,3-benzodioxol-5-yl)acrylate [ACD/IUPAC Name]
Ethyl 3-(1,3-benzodioxol-5-yl)acrylate [ACD/IUPAC Name]
Ethyl-(2E)-3-(1,3-benzodioxol-5-yl)acrylat [German] [ACD/IUPAC Name]
(E)-Ethyl 3-(benzo[d][1,3]dioxol-5-yl)acrylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-02256 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 337.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 149.2±19.3 °C
Index of Refraction: 1.581
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.16
ACD/KOC (pH 5.5): 565.54
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.16
ACD/KOC (pH 7.4): 565.54
Polar Surface Area: 45 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 178.1±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000184  (Modified Grain method)
    Subcooled liquid VP: 0.000722 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):  112.3
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-009  atm-m3/mole
   Group Method:   1.44E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.748E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -6.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0807
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9132  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8977
   Biowin6 (MITI Non-Linear Model):   0.9139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7570
 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):  0.0963 Pa (0.000722 mm Hg)
  Log Koa (Koawin est  ): 9.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E-005 
       Octanol/air (Koa) model:  0.000764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00112 
       Mackay model           :  0.00249 
       Octanol/air (Koa) model:  0.0576 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0775 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.7375 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.125 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.935 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): 0.00181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.4
      Log Koc:  2.172 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.133E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.939  years  
  Kb Half-Life at pH 7:      19.386  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.541 (BCF = 34.73)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      61.85  hours   (2.577 days)
    Half-Life from Model Lake :      799.2  hours   (33.3 days)

 Removal In Wastewater Treatment:
    Total removal:               5.74  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.85  percent
    Total to Air:                0.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.257           5.05         1000       
   Water     19.3            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.36            8.1e+003     0          
     Persistence Time: 973 hr




                    

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