ChemSpider 2D Image | (1S,5R,7S)-1-[(2Z)-3,7-Dimethyl-2,6-octadien-1-yl]-6,6-dimethyl-5,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione | C31H46O3

(1S,5R,7S)-1-[(2Z)-3,7-Dimethyl-2,6-octadien-1-yl]-6,6-dimethyl-5,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione

  • Molecular FormulaC31H46O3
  • Average mass466.695 Da
  • Monoisotopic mass466.344696 Da
  • ChemSpider ID9549666

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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(1S,5R,7S)-1-[(2Z)-3,7-Dimethyl-2,6-octadien-1-yl]-6,6-dimethyl-5,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonan-2,4,9-trion [German] [ACD/IUPAC Name]
(1S,5R,7S)-1-[(2Z)-3,7-Dimethyl-2,6-octadien-1-yl]-6,6-dimethyl-5,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione [ACD/IUPAC Name]
(1S,5R,7S)-1-[(2Z)-3,7-Diméthyl-2,6-octadién-1-yl]-6,6-diméthyl-5,7-bis(3-méthyl-2-butén-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione [French] [ACD/IUPAC Name]
Bicyclo[3.3.1]nonane-2,4,9-trione, 1-[(2Z)-3,7-dimethyl-2,6-octadien-1-yl]-6,6-dimethyl-5,7-bis(3-methyl-2-buten-1-yl)-, (1S,5R,7S)- [ACD/Index Name]
enervosane

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

Density: 1.0±0.1 g/cm3
Boiling Point: 558.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 230.4±23.9 °C
Index of Refraction: 1.507
Molar Refractivity: 141.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 9.57
ACD/LogD (pH 5.5): 8.81
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1419517.13
ACD/LogD (pH 7.4): 7.93
ACD/BCF (pH 7.4): 379156.75
ACD/KOC (pH 7.4): 188108.27
Polar Surface Area: 51 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 475.6±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) =  12.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-011  (Modified Grain method)
    Subcooled liquid VP: 7.32E-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):  2.124e-008
       log Kow used: 12.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.58  (KowWin est)
  Log Kaw used:  -6.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0059
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4640  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6474  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2072
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4231
 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):  9.76E-007 Pa (7.32E-009 mm Hg)
  Log Koa (Koawin est  ): 19.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07 
       Octanol/air (Koa) model:  5.01E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 368.2341 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.914 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   172.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.594 Min
   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    :  2.998E+006
      Log Koc:  6.477 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 12.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.78E+005  hours   (1.158E+004 days)
    Half-Life from Model Lake : 3.033E+006  hours   (1.264E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.000584        0.13         1000       
   Water     0.75            4.32e+003    1000       
   Soil      39.2            8.64e+003    1000       
   Sediment  60              3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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