ChemSpider 2D Image | (3aS,5aS,10aR,10bS)-1-Isopropyl-3a,5a,8-trimethyl-4,5,5a,6,9,10,10a,10b-octahydrocyclohepta[e]inden-3(3aH)-one | C20H30O

(3aS,5aS,10aR,10bS)-1-Isopropyl-3a,5a,8-trimethyl-4,5,5a,6,9,10,10a,10b-octahydrocyclohepta[e]inden-3(3aH)-one

  • Molecular FormulaC20H30O
  • Average mass286.452 Da
  • Monoisotopic mass286.229675 Da
  • ChemSpider ID405635
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3aS,5aS,10aR,10bS)-1-Isopropyl-3a,5a,8-trimethyl-4,5,5a,6,9,10,10a,10b-octahydrocyclohepta[e]inden-3(3aH)-on [German] [ACD/IUPAC Name]
(3aS,5aS,10aR,10bS)-1-Isopropyl-3a,5a,8-trimethyl-4,5,5a,6,9,10,10a,10b-octahydrocyclohepta[e]inden-3(3aH)-one [ACD/IUPAC Name]
(3aS,5aS,10aR,10bS)-1-Isopropyl-3a,5a,8-triméthyl-4,5,5a,6,9,10,10a,10b-octahydrocyclohepta[e]indén-3(3aH)-one [French] [ACD/IUPAC Name]
Cyclohept(e)inden-3(3aH)-one, 4,5,5a,6,9,10,10a,10b-octahydro-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3aS,5aS,10aR,10bS)-
Cyclohept[e]inden-3(3aH)-one, 4,5,5a,6,9,10,10a,10b-octahydro-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3aS,5aS,10aR,10bS)- [ACD/Index Name]
(3AS,5AS,10AR,10BS)-1-ISOPROPYL-3A,5A,8-TRIMETHYL-4H,5H,6H,9H,10H,10AH,10BH-CYCLOHEPTA[E]INDEN-3-ONE
(3AS,5AS,10AR,10BS)-3A,5A,8-TRIMETHYL-1-(PROPAN-2-YL)-3H,3AH,4H,5H,5AH,6H,9H,10H,10AH,10BH-CYCLOHEPTA[E]INDEN-3-ONE
150998-98-4 [RN]
Cyanthiwigin A
Cyclohept[e]inden-3(3aH)-one,4,5,5a,6,9,10,10a,10b-octahydro-3a,5a,8-trimethyl-1-(1-methylethyl)-,(3aS,5aS,10aR,10bS)-

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

AIDS028275 [DBID]
AIDS-028275 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 379.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 182.1±18.7 °C
Index of Refraction: 1.515
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13233.13
ACD/KOC (pH 5.5): 31036.61
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13233.13
ACD/KOC (pH 7.4): 31036.61
Polar Surface Area: 17 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 291.1±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000193 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):  0.1253
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.377E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -1.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2501
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1194  (months      )
   Biowin4 (Primary Survey Model) :   3.1053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2002
   Biowin6 (MITI Non-Linear Model):   0.0417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4562
 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):  0.0257 Pa (0.000193 mm Hg)
  Log Koa (Koawin est  ): 7.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  1.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00419 
       Mackay model           :  0.00924 
       Octanol/air (Koa) model:  0.00138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.3884 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Fraction sorbed to airborne particulates (phi): 0.00672 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.754E+004
      Log Koc:  4.575 

 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 = 3.871 (BCF = 7431)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.000302 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.008  hours
    Half-Life from Model Lake :      196.6  hours   (8.19 days)

 Removal In Wastewater Treatment:
    Total removal:              91.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.86  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00742         0.39         1000       
   Water     2.91            1.44e+003    1000       
   Soil      44.4            2.88e+003    1000       
   Sediment  52.6            1.3e+004     0          
     Persistence Time: 3.11e+003 hr




                    

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