ChemSpider 2D Image | (4S,7R,7aR)-7a-Hydroxy-4-isopropyl-7-methyl-1,4,5,6,7,7a-hexahydro-2H-inden-2-one | C13H20O2

(4S,7R,7aR)-7a-Hydroxy-4-isopropyl-7-methyl-1,4,5,6,7,7a-hexahydro-2H-inden-2-one

  • Molecular FormulaC13H20O2
  • Average mass208.297 Da
  • Monoisotopic mass208.146332 Da
  • ChemSpider ID9681515

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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Natural Product Updates

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

(4S,7R,7aR)-7a-Hydroxy-4-isopropyl-7-methyl-1,4,5,6,7,7a-hexahydro-2H-inden-2-on [German] [ACD/IUPAC Name]
(4S,7R,7aR)-7a-Hydroxy-4-isopropyl-7-methyl-1,4,5,6,7,7a-hexahydro-2H-inden-2-one [ACD/IUPAC Name]
(4S,7R,7aR)-7a-Hydroxy-4-isopropyl-7-méthyl-1,4,5,6,7,7a-hexahydro-2H-indén-2-one [French] [ACD/IUPAC Name]
2H-Inden-2-one, 1,4,5,6,7,7a-hexahydro-7a-hydroxy-7-methyl-4-(1-methylethyl)-, (4S,7R,7aR)- [ACD/Index Name]
(+)-(1R,6S,9R)-1-hydroxyl-6-isopropyl-9-methylbicyclo[4.3.0]non-4-en-3-one
(1R,6S,9R)-1-hydroxyl-6-isopropyl-9-methylbicyclo[4.3.0]non-4-en-3-one
(4S,7R,7aR)-7a-hydroxy-7-methyl-4-(propan-2-yl)-1,4,5,6,7,7a-hexahydro-2H-inden-2-one
1-hydroxy-11-norcadinan-5-en-4-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL299909/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 339.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.6±6.0 kJ/mol
Flash Point: 144.6±14.7 °C
Index of Refraction: 1.519
Molar Refractivity: 59.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.28
ACD/KOC (pH 5.5): 516.31
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.28
ACD/KOC (pH 7.4): 516.31
Polar Surface Area: 37 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 195.8±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-005  (Modified Grain method)
    Subcooled liquid VP: 8.3E-005 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):  1053
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  269.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.232E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -6.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4713
   Biowin2 (Non-Linear Model)     :   0.1067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3186
   Biowin6 (MITI Non-Linear Model):   0.1397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6493
 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):  0.0111 Pa (8.3E-005 mm Hg)
  Log Koa (Koawin est  ): 9.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  0.0005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0097 
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.0385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.7703 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.313 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.56
      Log Koc:  1.551 

 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 = 1.181 (BCF = 15.16)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.553E+005  hours   (1.064E+004 days)
    Half-Life from Model Lake : 2.785E+006  hours   (1.16E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0226          2.37         1000       
   Water     18              900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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