ChemSpider 2D Image | (12R)-2-Oxatricyclo[13.2.2.13,7]eicosa-3,5,7(20),15,17,18-hexaene-4,12-diol | C19H22O3

(12R)-2-Oxatricyclo[13.2.2.13,7]eicosa-3,5,7(20),15,17,18-hexaene-4,12-diol

  • Molecular FormulaC19H22O3
  • Average mass298.376 Da
  • Monoisotopic mass298.156891 Da
  • ChemSpider ID10172625

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(12R)-2-Oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaen-4,12-diol [German] [ACD/IUPAC Name]
(12R)-2-Oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaene-4,12-diol [ACD/IUPAC Name]
(12R)-2-Oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,15,18-hexaène-4,12-diol [French] [ACD/IUPAC Name]
(12R)-2-Oxatricyclo[13.2.2.13,7]eicosa-3,5,7(20),15,17,18-hexaene-4,12-diol
2-Oxatricyclo[13.2.2.13,7]eicosa-3,5,7(20),15,17,18-hexaene-4,12-diol, (12R)- [ACD/Index Name]
60503-28-8 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516665/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.9±28.7 °C
Index of Refraction: 1.583
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 341.82
ACD/KOC (pH 5.5): 2266.13
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 339.65
ACD/KOC (pH 7.4): 2251.75
Polar Surface Area: 50 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 259.0±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 6.78E-009 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):  0.2561
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-013  atm-m3/mole
   Group Method:   5.87E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.530E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -10.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1213
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5483  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2825
   Biowin6 (MITI Non-Linear Model):   0.1342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1246
 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):  9.04E-007 Pa (6.78E-009 mm Hg)
  Log Koa (Koawin est  ): 15.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32 
       Octanol/air (Koa) model:  1.79E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1002 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.242E+004
      Log Koc:  4.795 

 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 = 3.511 (BCF = 3241)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.723E+009  hours   (7.179E+007 days)
    Half-Life from Model Lake :  1.88E+010  hours   (7.832E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.00047         3.94         1000       
   Water     5.62            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  33.9            8.1e+003     0          
     Persistence Time: 2.71e+003 hr

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