ChemSpider 2D Image | (4R,4aS,6R)-6-[(2R)-1,2-Dihydroxy-2-propanyl]-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone | C15H24O3

(4R,4aS,6R)-6-[(2R)-1,2-Dihydroxy-2-propanyl]-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone

  • Molecular FormulaC15H24O3
  • Average mass252.349 Da
  • Monoisotopic mass252.172546 Da
  • ChemSpider ID9890518

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,4aS,6R)-6-[(2R)-1,2-Dihydroxy-2-propanyl]-4,4a-diméthyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphtalénone [French] [ACD/IUPAC Name]
(4R,4aS,6R)-6-[(2R)-1,2-Dihydroxy-2-propanyl]-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone [ACD/IUPAC Name]
(4R,4aS,6R)-6-[(2R)-1,2-Dihydroxy-2-propanyl]-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalinon [German] [ACD/IUPAC Name]
2(3H)-Naphthalenone, 6-[(1R)-1,2-dihydroxy-1-methylethyl]-4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-, (4R,4aS,6R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 423.1±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±6.0 kJ/mol
Flash Point: 223.8±17.7 °C
Index of Refraction: 1.535
Molar Refractivity: 70.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.53
ACD/KOC (pH 5.5): 212.63
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.53
ACD/KOC (pH 7.4): 212.63
Polar Surface Area: 58 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 225.7±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-008  (Modified Grain method)
    Subcooled liquid VP: 4.62E-007 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):  235.6
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1581 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 :   2.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.862E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -8.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4251
   Biowin2 (Non-Linear Model)     :   0.0337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5361
   Biowin6 (MITI Non-Linear Model):   0.2849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7789
 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):  6.16E-005 Pa (4.62E-007 mm Hg)
  Log Koa (Koawin est  ): 10.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0487 
       Octanol/air (Koa) model:  0.006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  0.324 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0594 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 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): 0.717 (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 = 1.093 (BCF = 12.39)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.346E+006  hours   (1.811E+005 days)
    Half-Life from Model Lake : 4.741E+007  hours   (1.976E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.0053          2.01         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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