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

(-)-β-Pinene

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID389794
  • defined stereocentres - 2 of 2 defined stereocentres


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

(-)-β-Pinene
(-)-Nopinene
(-)-Pin-2(10)-ene
(−)-β-Pinene
(1S)-(-)-β-Pinene
(1S)-(−)-β-Pinene
(1S,5S)-2(10)-Pinene
(1S,5S)-6,6-Dimethyl-2-methylenbicyclo[3.1.1]heptan [German] [ACD/IUPAC Name]
(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane [ACD/IUPAC Name]
(1S,5S)-6,6-Diméthyl-2-méthylènebicyclo[3.1.1]heptane [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:28359 [DBID]
112089_ALDRICH [DBID]
402753_ALDRICH [DBID]
80609_FLUKA [DBID]
C06307 [DBID]
W290300_ALDRICH [DBID]
ZINC01530385 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 166.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.6±0.8 kJ/mol
Flash Point: 34.9±5.8 °C
Index of Refraction: 1.484
Molar Refractivity: 43.8±0.4 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): 3.92
ACD/BCF (pH 5.5): 566.12
ACD/KOC (pH 5.5): 3251.90
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 566.12
ACD/KOC (pH 7.4): 3251.90
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 27.1±5.0 dyne/cm
Molar Volume: 153.1±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) =  4.35
    Log Kow (Exper. database match) =  4.16
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -61 deg C
    BP  (exp database):  166 deg C
    VP  (exp database):  2.93E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.061
       log Kow used: 4.16 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.372E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (exp database)
  Log Kaw used:  0.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.342
      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)    :   0.4717
   Biowin6 (MITI Non-Linear Model):   0.3865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0855
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8597
     BioHC Half-Life (days)     :  72.3873

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  391 Pa (2.93 mm Hg)
  Log Koa (Koawin est  ): 3.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-009 
       Octanol/air (Koa) model:  5.4E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.77E-007 
       Mackay model           :  6.14E-007 
       Octanol/air (Koa) model:  4.32E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5247 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.271 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.46E-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 = 2.503 (BCF = 318.6)
       log Kow used: 4.16 (expkow database)

 Volatilization from Water:
    Henry LC:  0.161 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.195  hours
    Half-Life from Model Lake :      110.9  hours   (4.621 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.69  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    22.26  percent
    Total to Air:               76.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.73            2.61         1000       
   Water     44.5            900          1000       
   Soil      38.5            1.8e+003     1000       
   Sediment  15.3            8.1e+003     0          
     Persistence Time: 175 hr




                    

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