ChemSpider 2D Image | (1R,2R,4S,5E,7S,10E,14R)-7-Isopropyl-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol | C20H34O3

(1R,2R,4S,5E,7S,10E,14R)-7-Isopropyl-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol

  • Molecular FormulaC20H34O3
  • Average mass322.482 Da
  • Monoisotopic mass322.250793 Da
  • ChemSpider ID558807

  • 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

(1R,2R,4S,5E,7S,10E,14R)-7-Isopropyl-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-2,4-diol [German] [ACD/IUPAC Name]
(1R,2R,4S,5E,7S,10E,14R)-7-Isopropyl-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol [ACD/IUPAC Name]
(1R,2R,4S,5E,7S,10E,14R)-7-Isopropyl-4,10,14-triméthyl-15-oxabicyclo[12.1.0]pentadéca-5,10-diène-2,4-diol [French] [ACD/IUPAC Name]
15-Oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol, 4,10,14-trimethyl-7-(1-methylethyl)-, (1R,2R,4S,5E,7S,10E,14R)- [ACD/Index Name]
rel-(1R,2R,4S,5E,7S,10E,14R)-7-isopropyl-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 443.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±6.0 kJ/mol
Flash Point: 221.9±28.7 °C
Index of Refraction: 1.498
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1731.10
ACD/KOC (pH 5.5): 7237.50
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1731.10
ACD/KOC (pH 7.4): 7237.49
Polar Surface Area: 53 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 322.0±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-009  (Modified Grain method)
    Subcooled liquid VP: 4.03E-008 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):  0.05387
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.646E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -6.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0375
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2136  (months      )
   Biowin4 (Primary Survey Model) :   3.1953  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1565
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2229
 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):  5.37E-006 Pa (4.03E-008 mm Hg)
  Log Koa (Koawin est  ): 12.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.558 
       Octanol/air (Koa) model:  0.746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.7532 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.72
      Log Koc:  1.972 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.346E+000  L/mol-sec
  Ka Half-Life at pH 7:      23.971  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.011 (BCF = 1.027e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.919E+004  hours   (4133 days)
    Half-Life from Model Lake : 1.082E+006  hours   (4.509E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.00518         0.438        1000       
   Water     2.66            1.44e+003    1000       
   Soil      35.8            2.88e+003    1000       
   Sediment  61.5            1.3e+004     0          
     Persistence Time: 3.95e+003 hr

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