ChemSpider 2D Image | (-)-alpha-Pinene | C10H16


  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID389795
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-en [German] [ACD/IUPAC Name]
(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene [ACD/IUPAC Name]
(1S,5S)-2,6,6-Triméthylbicyclo[3.1.1]hept-2-ène [French] [ACD/IUPAC Name]
232-077-3 [EINECS]

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

1903790 [DBID]
2902 [DBID]
CHEBI:28660 [DBID]
BB_NC-0755 [DBID]
C06308 [DBID]
PubChem Substance ID 24848559 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 157.9±7.0 °C at 760 mmHg
    Vapour Pressure: 3.5±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 37.8±0.8 kJ/mol
    Flash Point: 32.2±0.0 °C
    Index of Refraction: 1.479
    Molar Refractivity: 44.0±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 821.53
    ACD/KOC (pH 5.5): 4245.11
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 821.53
    ACD/KOC (pH 7.4): 4245.11
    Polar Surface Area: 0 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 25.3±3.0 dyne/cm
    Molar Volume: 154.9±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) =  4.27
        Log Kow (Exper. database match) =  4.83
           Exper. Ref:  Li,J & Perdue,EM (1995)
        Log Kow (Exper. database match) =  4.48
           Exper. Ref:  Griffin,S et al. (1999)
        Log Kow (Exper. database match) =  4.44
           Exper. Ref:  Griffin,S et al. (1999)
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  157.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -13.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.02  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  -62 deg C
        BP  (exp database):  155.5 deg C
        VP  (exp database):  4.75E+00 mm Hg at 25 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  4.071
           log Kow used: 4.44 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  2.49 mg/L (25 deg C)
            Exper. Ref:  LI,J & PERDUE,EM (1995)
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.4834 mg/L
        Wat Sol (Exper. database match) =  2.49
           Exper. Ref:  LI,J & PERDUE,EM (1995)
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.07E-001  atm-m3/mole
       Group Method:   Incomplete
       Exper Database: 2.94E-01  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.770E-001 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.44  (exp database)
      Log Kaw used:  1.080  (exp database)
          Log Koa (KOAWIN v1.10 estimate):  3.360
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4988
       Biowin2 (Non-Linear Model)     :   0.3432
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6860  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4462
       Biowin6 (MITI Non-Linear Model):   0.3302
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0285
     Ready Biodegradability Prediction:   NO
     Hydrocarbon Biodegradation (BioHCwin v1.01):
         LOG BioHC Half-Life (days) :   1.6807
         BioHC Half-Life (days)     :  47.9347
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  633 Pa (4.75 mm Hg)
      Log Koa (Koawin est  ): 3.360
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.74E-009 
           Octanol/air (Koa) model:  5.62E-010 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.71E-007 
           Mackay model           :  3.79E-007 
           Octanol/air (Koa) model:  4.5E-008 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  90.7477 E-12 cm3/molecule-sec
          Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.414 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
          Half-Life =     0.027 Days (at 7E11 mol/cm3)
          Half-Life =     38.378 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 2.75E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1204
          Log Koc:  3.081 
     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 = 2.719 (BCF = 523.4)
           log Kow used: 4.44 (expkow database)
     Volatilization from Water:
        Henry LC:  0.294 atm-m3/mole  (Henry experimental database)
        Half-Life from Model River:      1.193  hours
        Half-Life from Model Lake :      110.9  hours   (4.62 days)
     Removal In Wastewater Treatment (recommended maximum 95%):
        Total removal:              99.34  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:    31.63  percent
        Total to Air:               67.61  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.13            1.94         1000       
       Water     38.7            900          1000       
       Soil      34.9            1.8e+003     1000       
       Sediment  25.3            8.1e+003     0          
         Persistence Time: 201 hr

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