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Search term: HMLGXKHWABZSIS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Fukinone | C15H24O

Fukinone

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID4476284

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4aR,5S,8aR)-3-Isopropyliden-4a,5-dimethyloctahydro-2(1H)-naphthalinon [German] [ACD/IUPAC Name]
(4aR,5S,8aR)-3-Isopropylidène-4a,5-diméthyloctahydro-2(1H)-naphtalénone [French] [ACD/IUPAC Name]
(4aR,5S,8aR)-3-Isopropylidene-4a,5-dimethyloctahydro-2(1H)-naphthalenone [ACD/IUPAC Name]
(4aR,5S,8aR)-Octahydro-4a,5-dimethyl-3-(1-methylethylidene)-2(1H)-naphthalenone
19593-06-7 [RN]
2(1H)-Naphthalenone, octahydro-4a,5-dimethyl-3-(1-methylethylidene)-, (4aR,5S,8aR)- [ACD/Index Name]
75K4CFH63H
Fukinone
(4aR,5S,8aR)-3-isopropylidene-4a,5-dimethyl-2-decalinone
(4aR,5S,8aR)-3-isopropylidene-4a,5-dimethyl-decalin-2-one
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 310.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 140.2±9.6 °C
Index of Refraction: 1.491
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2421.23
ACD/KOC (pH 5.5): 9202.15
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2421.23
ACD/KOC (pH 7.4): 9202.15
Polar Surface Area: 17 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 231.6±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)
    Subcooled liquid VP: 0.00338 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):  1.772
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5109 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 :   1.89E-004  atm-m3/mole
   Group Method:   5.48E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.767E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -2.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4655
   Biowin2 (Non-Linear Model)     :   0.0914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3671
   Biowin6 (MITI Non-Linear Model):   0.1677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7295
 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):  0.451 Pa (0.00338 mm Hg)
  Log Koa (Koawin est  ): 7.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-006 
       Octanol/air (Koa) model:  3.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00024 
       Mackay model           :  0.000532 
       Octanol/air (Koa) model:  0.000266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.2378 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.000386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2168
      Log Koc:  3.336 

 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 = 3.165 (BCF = 1461)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.37  hours
    Half-Life from Model Lake :        314  hours   (13.08 days)

 Removal In Wastewater Treatment:
    Total removal:              78.52  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.36  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0191          0.451        1000       
   Water     10.3            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  24.5            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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