ChemSpider 2D Image | 5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE | C20H24O3

5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE

  • Molecular FormulaC20H24O3
  • Average mass312.403 Da
  • Monoisotopic mass312.172546 Da
  • ChemSpider ID18875873

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2H-Cycloocta[b]pyran-2-one, 5,6,7,8,9,10-hexahydro-4-hydroxy-3-[(1S)-1-phenylpropyl]- [ACD/Index Name]
4-Hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-2-on [German] [ACD/IUPAC Name]
4-Hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-2-one [ACD/IUPAC Name]
4-Hydroxy-3-[(1S)-1-phénylpropyl]-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-2-one [French] [ACD/IUPAC Name]
5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE
4-hydroxy-3-[(1S)-1-phenylpropyl]-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one
4-hydroxy-3-[(1S)-1-phenylpropyl]-5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-2-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 480.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 196.2±21.5 °C
Index of Refraction: 1.582
Molar Refractivity: 89.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 190.50
ACD/KOC (pH 5.5): 755.05
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 3.29
ACD/KOC (pH 7.4): 13.02
Polar Surface Area: 47 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 268.9±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-011  (Modified Grain method)
    Subcooled liquid VP: 8.15E-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):  0.2289
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023464 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.730E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1145
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4871
   Biowin6 (MITI Non-Linear Model):   0.4227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0267
 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):  1.09E-007 Pa (8.15E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.6 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4465 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.315 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5765
      Log Koc:  3.761 

 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 = 3.499 (BCF = 3153)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.791E+007  hours   (1.58E+006 days)
    Half-Life from Model Lake : 4.136E+008  hours   (1.723E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.143           3.89         1000       
   Water     11.6            360          1000       
   Soil      54.7            720          1000       
   Sediment  33.5            3.24e+003    0          
     Persistence Time: 823 hr

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