ChemSpider 2D Image | (3S,3aS,5aS,10aR,10bS)-1-Isopropyl-3a,5a,8-trimethyl-3,3a,4,5,5a,6,9,10,10a,10b-decahydrocyclohepta[e]inden-3-ol | C20H32O

(3S,3aS,5aS,10aR,10bS)-1-Isopropyl-3a,5a,8-trimethyl-3,3a,4,5,5a,6,9,10,10a,10b-decahydrocyclohepta[e]inden-3-ol

  • Molecular FormulaC20H32O
  • Average mass288.467 Da
  • Monoisotopic mass288.245331 Da
  • ChemSpider ID405634

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,3aS,5aS,10aR,10bS)-1-Isopropyl-3a,5a,8-trimethyl-3,3a,4,5,5a,6,9,10,10a,10b-decahydrocyclohepta[e]inden-3-ol [ACD/IUPAC Name]
(3S,3aS,5aS,10aR,10bS)-1-Isopropyl-3a,5a,8-trimethyl-3,3a,4,5,5a,6,9,10,10a,10b-decahydrocyclohepta[e]inden-3-ol [German] [ACD/IUPAC Name]
(3S,3aS,5aS,10aR,10bS)-1-Isopropyl-3a,5a,8-triméthyl-3,3a,4,5,5a,6,9,10,10a,10b-décahydrocyclohepta[e]indén-3-ol [French] [ACD/IUPAC Name]
Cyclohept(e)inden-3-ol, 3,3a,4,5,5a,6,9,10,10a,10b-decahydro-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3S,3aS,5aS,10aR,10bS)-
Cyclohept[e]inden-3-ol, 3,3a,4,5,5a,6,9,10,10a,10b-decahydro-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3S,3aS,5aS,10aR,10bS)- [ACD/Index Name]
(3S,3AS,5AS,10AR,10BS)-1-ISOPROPYL-3A,5A,8-TRIMETHYL-3H,4H,5H,6H,9H,10H,10AH,10BH-CYCLOHEPTA[E]INDEN-3-OL
(3S,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-OL
151063-13-7 [RN]
Cyanthiwigin C
CYCLOHEPT[E]INDEN-3-OL,3,3A,4,5,5A,6,9,10,10A,10B-DECAHYDRO-3A,5A,8-TRIMETHYL-1-(1-METHYLETHYL)-,(3S,3AS,5AS,10AR,10BS)-

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

AIDS028274 [DBID]
AIDS-028274 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 378.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.4±6.0 kJ/mol
Flash Point: 162.0±20.1 °C
Index of Refraction: 1.524
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29527.08
ACD/KOC (pH 5.5): 55127.50
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29527.08
ACD/KOC (pH 7.4): 55127.50
Polar Surface Area: 20 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 291.6±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-007  (Modified Grain method)
    Subcooled liquid VP: 2.61E-006 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):  0.2547
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.441E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -2.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4011
   Biowin2 (Non-Linear Model)     :   0.0318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2500
   Biowin6 (MITI Non-Linear Model):   0.0410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8921
 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):  0.000348 Pa (2.61E-006 mm Hg)
  Log Koa (Koawin est  ): 8.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00862 
       Octanol/air (Koa) model:  0.00016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.237 
       Mackay model           :  0.408 
       Octanol/air (Koa) model:  0.0126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.0555 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.009E+004
      Log Koc:  4.303 

 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 = 4.043 (BCF = 1.103e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.08  hours
    Half-Life from Model Lake :      361.5  hours   (15.06 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.92  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00523         0.258        1000       
   Water     3.42            900          1000       
   Soil      34.8            1.8e+003     1000       
   Sediment  61.8            8.1e+003     0          
     Persistence Time: 2.49e+003 hr

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