ChemSpider 2D Image | (1S,3aS,4S,6S,6aS)-3a-Hydroxy-1-methoxy-6-(3-oxo-1-propen-2-yl)hexahydro-1H-cyclopenta[c]furan-4-yl (2E)-3-(4-hydroxyphenyl)acrylate | C20H22O7

(1S,3aS,4S,6S,6aS)-3a-Hydroxy-1-methoxy-6-(3-oxo-1-propen-2-yl)hexahydro-1H-cyclopenta[c]furan-4-yl (2E)-3-(4-hydroxyphenyl)acrylate

  • Molecular FormulaC20H22O7
  • Average mass374.384 Da
  • Monoisotopic mass374.136566 Da
  • ChemSpider ID7827832
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S,3aS,4S,6S,6aS)-3a-Hydroxy-1-methoxy-6-(3-oxo-1-propen-2-yl)hexahydro-1H-cyclopenta[c]furan-4-yl (2E)-3-(4-hydroxyphenyl)acrylate [ACD/IUPAC Name]
(1S,3aS,4S,6S,6aS)-3a-Hydroxy-1-methoxy-6-(3-oxo-1-propen-2-yl)hexahydro-1H-cyclopenta[c]furan-4-yl-(2E)-3-(4-hydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
(2E)-3-(4-Hydroxyphényl)acrylate de (1S,3aS,4S,6S,6aS)-3a-hydroxy-1-méthoxy-6-(3-oxo-1-propén-2-yl)hexahydro-1H-cyclopenta[c]furan-4-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-hydroxyphenyl)-, (1S,3aS,4S,6S,6aS)-6-(1-formylethenyl)hexahydro-3a-hydroxy-1-methoxy-1H-cyclopenta[c]furan-4-yl ester, (2E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 586.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 208.2±23.6 °C
Index of Refraction: 1.600
Molar Refractivity: 95.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.31
ACD/KOC (pH 5.5): 171.88
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.26
ACD/KOC (pH 7.4): 170.99
Polar Surface Area: 102 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 279.6±5.0 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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-012  (Modified Grain method)
    Subcooled liquid VP: 3.81E-010 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):  1.188e+004
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8974e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.816E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -19.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2653
   Biowin2 (Non-Linear Model)     :   0.7822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6355
   Biowin6 (MITI Non-Linear Model):   0.1358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4751
 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):  5.08E-008 Pa (3.81E-010 mm Hg)
  Log Koa (Koawin est  ): 20.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.1 
       Octanol/air (Koa) model:  4.26E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.6182 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 125.2782 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.047 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.025 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.232000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.282000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    22.325 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.053 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.952E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.454  years  
  Kb Half-Life at pH 7:      24.535  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.363E+018  hours   (5.68E+016 days)
    Half-Life from Model Lake : 1.487E+019  hours   (6.197E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.54e-011       1.91         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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