ChemSpider 2D Image | a-Pinanone | C10H16O

a-Pinanone

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID76257

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2S,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptan-3-on [German] [ACD/IUPAC Name]
(1R,2S,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptan-3-one [ACD/IUPAC Name]
(1R,2S,5S)-2,6,6-Triméthylbicyclo[3.1.1]heptan-3-one [French] [ACD/IUPAC Name]
a-Pinanone
Bicyclo(3.1.1)heptan-3-one, 2,6,6-trimethyl-, (1R,2S,5S)-rel-
Bicyclo[3.1.1]heptan-3-one, 2,6,6-trimethyl-, (1R,2S,5S)- [ACD/Index Name]
(1)-(1α,2β,5α)-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one
(1R,2S,5S)-2,6,6-TRIMETHYL BICYCLO-[3,1,1]-HEPTAN-3-ONE
(1S-(1α,2β,5α))-2,6,6-Trimethylbicyclo(3.1.1)heptan-3-one
(1S,2R,5R)-2,6,6-trimethyl-3-norpinanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII-8W3PLY2V8K [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 212.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 72.8±10.7 °C
Index of Refraction: 1.468
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.71
ACD/KOC (pH 5.5): 618.54
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.71
ACD/KOC (pH 7.4): 618.54
Polar Surface Area: 17 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 160.1±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.261  (Modified Grain method)
    BP  (exp database):  212 deg C
    Subcooled liquid VP: 0.27 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):  199.9
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  501.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-005  atm-m3/mole
   Group Method:   1.58E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.615E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -2.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4980
   Biowin2 (Non-Linear Model)     :   0.2093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5226
   Biowin6 (MITI Non-Linear Model):   0.3790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2504
 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):  36 Pa (0.27 mm Hg)
  Log Koa (Koawin est  ): 5.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-008 
       Octanol/air (Koa) model:  8.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-006 
       Mackay model           :  6.67E-006 
       Octanol/air (Koa) model:  7.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3220 E-12 cm3/molecule-sec
      Half-Life =     1.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.84E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.5
      Log Koc:  2.051 

 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 = 1.617 (BCF = 41.36)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      46.98  hours   (1.958 days)
    Half-Life from Model Lake :        616  hours   (25.67 days)

 Removal In Wastewater Treatment:
    Total removal:               6.58  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.62  percent
    Total to Air:                0.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.964           24.9         1000       
   Water     18.6            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.434           8.1e+003     0          
     Persistence Time: 997 hr

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