ChemSpider 2D Image | Valeranone | C15H26O

Valeranone

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID149890

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4aR,7S,8aS)-7-Isopropyl-4a,8a-diméthyloctahydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
(4aR,7S,8aS)-7-Isopropyl-4a,8a-dimethyloctahydro-1(2H)-naphthalenone [ACD/IUPAC Name]
(4aR,7S,8aS)-7-Isopropyl-4a,8a-dimethyloctahydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
1(2H)-Naphthalenone, octahydro-4a,8a-dimethyl-7-(1-methylethyl)-, (4aR,7S,8aS)- [ACD/Index Name]
1(2H)-Naphthalenone, octahydro-7α-isopropyl-4aβ,8aβ-dimethyl-, (+)-
55528-90-0 [RN]
Valeranone
(4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
(4AR,7S,8AS)-7-ISOPROPYL-4A,8A-DIMETHYL-HEXAHYDRO-2H-NAPHTHALEN-1-ONE
(4aα,7β,8aα)-Octahydro-4a,8a-dimethyl-7-(1-methylethyl)-1(2H)-naphthalenone
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 287.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 120.4±10.7 °C
Index of Refraction: 1.482
Molar Refractivity: 67.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 794.07
ACD/KOC (pH 5.5): 4143.05
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 794.07
ACD/KOC (pH 7.4): 4143.05
Polar Surface Area: 17 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 236.5±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00268  (Modified Grain method)
    Subcooled liquid VP: 0.00717 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):  3.101
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.829 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.529E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -1.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2806
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1978  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3853
   Biowin6 (MITI Non-Linear Model):   0.2699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3890
 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):  0.956 Pa (0.00717 mm Hg)
  Log Koa (Koawin est  ): 6.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E-006 
       Octanol/air (Koa) model:  1.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000113 
       Mackay model           :  0.000251 
       Octanol/air (Koa) model:  8.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0901 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2018
      Log Koc:  3.305 

 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 = 2.936 (BCF = 863)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.000289 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.543  hours
    Half-Life from Model Lake :      174.6  hours   (7.275 days)

 Removal In Wastewater Treatment:
    Total removal:              68.89  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    64.65  percent
    Total to Air:                3.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.639           12.2         1000       
   Water     9.5             900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  11.7            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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