ChemSpider 2D Image | 1,3-Benzodioxol-5-yl (2E)-3-(4-chlorophenyl)acrylate | C16H11ClO4

1,3-Benzodioxol-5-yl (2E)-3-(4-chlorophenyl)acrylate

  • Molecular FormulaC16H11ClO4
  • Average mass302.709 Da
  • Monoisotopic mass302.034576 Da
  • ChemSpider ID4847960

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Chlorophényl)acrylate de 1,3-benzodioxol-5-yle [French] [ACD/IUPAC Name]
1,3-Benzodioxol-5-yl (2E)-3-(4-chlorophenyl)acrylate [ACD/IUPAC Name]
1,3-Benzodioxol-5-yl-(2E)-3-(4-chlorphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-chlorophenyl)-, 1,3-benzodioxol-5-yl ester, (2E)- [ACD/Index Name]

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

ZINC06946505 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 466.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 191.6±27.4 °C
Index of Refraction: 1.646
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 435.75
ACD/KOC (pH 5.5): 2696.30
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 435.75
ACD/KOC (pH 7.4): 2696.30
Polar Surface Area: 45 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 219.1±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  39.88
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.289 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 :   2.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.252E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -5.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0995
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2480
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7782
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 7.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  2.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.00163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.8051 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 297.4651 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.123 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.889 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.235000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     7.285000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   264.673 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   226.525 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.68
      Log Koc:  1.994 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.470E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.494  years  
  Kb Half-Life at pH 7:      14.945  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.529 (BCF = 33.83)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4355  hours   (181.5 days)
    Half-Life from Model Lake : 4.766E+004  hours   (1986 days)

 Removal In Wastewater Treatment:
    Total removal:               4.94  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0344          0.727        1000       
   Water     20.1            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.367           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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