ChemSpider 2D Image | (+)-sabinone | C10H14O

(+)-sabinone

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID388673
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(+)-sabinone
(1S,5S)-1-Isopropyl-4-methylenbicyclo[3.1.0]hexan-3-on [German] [ACD/IUPAC Name]
(1S,5S)-1-Isopropyl-4-methylenebicyclo[3.1.0]hexan-3-one [ACD/IUPAC Name]
(1S,5S)-1-Isopropyl-4-méthylènebicyclo[3.1.0]hexan-3-one [French] [ACD/IUPAC Name]
Bicyclo[3.1.0]hexan-3-one, 4-methylene-1-(1-methylethyl)-, (1S,5S)- [ACD/Index Name]
(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
(1S,5S)-sabinone
67690-48-6 [RN]
Bicyclo[3.1.0]hexan-3-one, 4-methylene-1-(1-methylethyl)-, (1S,5S)- (9CI)

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

CHEBI:15403 [DBID]
C01868 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 214.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 83.9±9.0 °C
Index of Refraction: 1.496
Molar Refractivity: 43.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.16
ACD/KOC (pH 5.5): 540.62
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.16
ACD/KOC (pH 7.4): 540.62
Polar Surface Area: 17 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 30.9±5.0 dyne/cm
Molar Volume: 150.3±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.402  (Modified Grain method)
    Subcooled liquid VP: 0.445 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):  239
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.782 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 :   3.28E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.325E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -2.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4989
   Biowin2 (Non-Linear Model)     :   0.2141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4650
   Biowin6 (MITI Non-Linear Model):   0.4405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5627
 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):  59.3 Pa (0.445 mm Hg)
  Log Koa (Koawin est  ): 5.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E-008 
       Octanol/air (Koa) model:  1.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-006 
       Mackay model           :  4.04E-006 
       Octanol/air (Koa) model:  1.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5980 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.588 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): 2.94E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.9
      Log Koc:  2.075 

 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 = 1.555 (BCF = 35.87)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.13  hours
    Half-Life from Model Lake :      355.1  hours   (14.8 days)

 Removal In Wastewater Treatment:
    Total removal:               6.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.97  percent
    Total to Air:                1.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.245           4.26         1000       
   Water     18.2            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.356           8.1e+003     0          
     Persistence Time: 945 hr




                    

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