ChemSpider 2D Image | (2E)-3-[(2S)-6-Hydroxy-2-isopropenyl-2,3-dihydro-1-benzofuran-5-yl]acrylate | C14H13O4

(2E)-3-[(2S)-6-Hydroxy-2-isopropenyl-2,3-dihydro-1-benzofuran-5-yl]acrylate

  • Molecular FormulaC14H13O4
  • Average mass245.251 Da
  • Monoisotopic mass245.081924 Da
  • ChemSpider ID5700964

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E)-3-[(2S)-6-Hydroxy-2-isopropenyl-2,3-dihydro-1-benzofuran-5-yl]acrylat [German] [ACD/IUPAC Name]
(2E)-3-[(2S)-6-Hydroxy-2-isopropenyl-2,3-dihydro-1-benzofuran-5-yl]acrylate [ACD/IUPAC Name]
(2E)-3-[(2S)-6-Hydroxy-2-isopropényl-2,3-dihydro-1-benzofuran-5-yl]acrylate [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[(2S)-2,3-dihydro-6-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]-, ion(1-), (2E)- [ACD/Index Name]

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

ZINC04833002 [DBID]

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

Density:
Boiling Point: 453.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 174.6±22.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 2.30
ACD/KOC (pH 5.5): 23.35
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-008  (Modified Grain method)
    Subcooled liquid VP: 1.63E-006 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):  277.9
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  237.78 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.649E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -11.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0054
   Biowin2 (Non-Linear Model)     :   0.9799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9430  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9263  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4185
   Biowin6 (MITI Non-Linear Model):   0.1797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6347
 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):  0.000217 Pa (1.63E-006 mm Hg)
  Log Koa (Koawin est  ): 14.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.333 
       Mackay model           :  0.525 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.9870 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 284.6470 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.310 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.055 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.250000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   733.439 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   500.072 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  540
      Log Koc:  2.732 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+010  hours   (4.803E+008 days)
    Half-Life from Model Lake : 1.258E+011  hours   (5.24E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       2.25e-006       0.847        1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.625           3.24e+003    0          
     Persistence Time: 784 hr

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