ChemSpider 2D Image | 1-(2,7-Dihydroxy-6-isopropyl-3a-methyloctahydro-1H-inden-1-yl)ethanone | C15H26O3

1-(2,7-Dihydroxy-6-isopropyl-3a-methyloctahydro-1H-inden-1-yl)ethanone

  • Molecular FormulaC15H26O3
  • Average mass254.365 Da
  • Monoisotopic mass254.188202 Da
  • ChemSpider ID17344654

More details:






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

1-(2,7-Dihydroxy-6-isopropyl-3a-methyloctahydro-1H-inden-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(2,7-Dihydroxy-6-isopropyl-3a-methyloctahydro-1H-inden-1-yl)ethanone [ACD/IUPAC Name]
1-(2,7-Dihydroxy-6-isopropyl-3a-méthyloctahydro-1H-indén-1-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[octahydro-2,7-dihydroxy-3a-methyl-6-(1-methylethyl)-1H-inden-1-yl]- [ACD/Index Name]
1-(2,7-dihydroxy-3a-methyl-6-propan-2-yl-1,2,3,4,5,6,7,7a-octahydroinden-1-yl)ethanone
1-[2,7-Dihydroxy-3a-methyl-6-(propan-2-yl)octahydro-1H-inden-1-yl]ethan-1-one
457949-49-4 [RN]
7-ACETYL-5,8-DIHYDROXY-4-ISOPROPYL-1-METHYL-BICYCLO(4,3,0)NONANE
7-Acetyl-5,8-dihydroxy-4-isopropyl-1-methylbicyclo[4.3.0]nonane

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

541699_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 378.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.5±6.0 kJ/mol
Flash Point: 196.9±23.0 °C
Index of Refraction: 1.517
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.30
ACD/KOC (pH 5.5): 267.76
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.30
ACD/KOC (pH 7.4): 267.76
Polar Surface Area: 58 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 232.8±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-007  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  832
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7722.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-010  atm-m3/mole
   Group Method:   3.88E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.873E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -7.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7668
   Biowin2 (Non-Linear Model)     :   0.3673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5354
   Biowin6 (MITI Non-Linear Model):   0.1770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2714
 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):  0.00018 Pa (1.35E-006 mm Hg)
  Log Koa (Koawin est  ): 9.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.000728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.376 
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  0.055 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4636 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.589 (BCF = 3.881)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.419E+006  hours   (1.008E+005 days)
    Half-Life from Model Lake : 2.639E+007  hours   (1.1E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.00683         5.09         1000       
   Water     29.7            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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