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

(-)-α-thujene

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID553124

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(-)-α-thujene
(-)-?-thujene
(1R,5R)-5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-en [German] [ACD/IUPAC Name]
(1R,5R)-5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-ene [ACD/IUPAC Name]
(1R,5R)-5-Isopropyl-2-méthylbicyclo[3.1.0]hex-2-ène [French] [ACD/IUPAC Name]
(1R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene
(1R,5S)-thuj-2-ene
3917-48-4 [RN]
Bicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)-, (1R,5R)- [ACD/Index Name]
RN746W3HMX
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 151.0±0.0 °C at 760 mmHg
Vapour Pressure: 4.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.2±0.8 kJ/mol
Flash Point: 33.6±6.6 °C
Index of Refraction: 1.513
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 722.55
ACD/KOC (pH 5.5): 3872.38
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 722.55
ACD/KOC (pH 7.4): 3872.38
Polar Surface Area: 0 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 145.6±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  151 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.91
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.025E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  0.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.969
      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)    :   0.3831
   Biowin6 (MITI Non-Linear Model):   0.3368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1768
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9444
     BioHC Half-Life (days)     :  87.9867

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  601 Pa (4.51 mm Hg)
  Log Koa (Koawin est  ): 3.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E-009 
       Octanol/air (Koa) model:  2.29E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.8E-007 
       Mackay model           :  3.99E-007 
       Octanol/air (Koa) model:  1.83E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5578 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 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): 2.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1273
      Log Koc:  3.105 

 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 = 2.850 (BCF = 708.3)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.107 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.197  hours
    Half-Life from Model Lake :      110.9  hours   (4.622 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    38.09  percent
    Total to Air:               60.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.151           0.522        1000       
   Water     20.4            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  19.7            8.1e+003     0          
     Persistence Time: 379 hr

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