ChemSpider 2D Image | (1S,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl (1S,2R,5R,6S,15R,16S)-17-oxo-2-vinyl-18-oxapentacyclo[14.2.1.0~1,5~.0~6,15~.0~9,14~]nonadeca-9,11,13-triene-16-carboxylate | C31H38O4

(1S,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl (1S,2R,5R,6S,15R,16S)-17-oxo-2-vinyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-triene-16-carboxylate

  • Molecular FormulaC31H38O4
  • Average mass474.631 Da
  • Monoisotopic mass474.277008 Da
  • ChemSpider ID9894555

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl (1S,2R,5R,6S,15R,16S)-17-oxo-2-vinyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-triene-16-carboxylate [ACD/IUPAC Name]
(1S,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl-(1S,2R,5R,6S,15R,16S)-17-oxo-2-vinyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-16-carboxylat [German] [ACD/IUPAC Name]
(1S,2R,5R,6S,15R,16S)-17-Oxo-2-vinyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadéca-9,11,13-triène-16-carboxylate de (1S,2R,4S)-1,7,7-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
1,3a-Methano-3aH-cyclopenta[b]naphth[2,1-d]oxepin-1(2H)-carboxylic acid, 4-ethenyl-4,5,6,6a,6b,7,8,12b-octahydro-2-oxo-, (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, (1S,3aS,4R,6aR,6bS,12b R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 592.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 295.4±28.5 °C
Index of Refraction: 1.601
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.58
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11857.76
ACD/KOC (pH 5.5): 28691.94
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11857.76
ACD/KOC (pH 7.4): 28691.94
Polar Surface Area: 53 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 390.3±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) =  7.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-012  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.00102
       log Kow used: 7.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2385e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.945E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.04  (KowWin est)
  Log Kaw used:  -5.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2436
   Biowin2 (Non-Linear Model)     :   0.2123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4325  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8700  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4455
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8441
 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):  2.35E-007 Pa (1.76E-009 mm Hg)
  Log Koa (Koawin est  ): 12.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.8 
       Octanol/air (Koa) model:  1.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8384 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.299 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.559E+006
      Log Koc:  6.878 

 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 = 4.762 (BCF = 5.776e+004)
       log Kow used: 7.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.88E+004  hours   (1200 days)
    Half-Life from Model Lake : 3.143E+005  hours   (1.31E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.0137          3.83         1000       
   Water     0.807           4.32e+003    1000       
   Soil      42.4            8.64e+003    1000       
   Sediment  56.7            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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