ChemSpider 2D Image | (5S)-4,10,11,11-Tetramethyltricyclo[5.3.1.0~1,5~]undec-9-ene | C15H24

(5S)-4,10,11,11-Tetramethyltricyclo[5.3.1.01,5]undec-9-ene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID4478513
  • defined stereocentres - 1 of 4 defined stereocentres


More details:






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

(5S)-4,10,11,11-Tetramethyltricyclo[5.3.1.01,5]undec-9-en [German] [ACD/IUPAC Name]
(5S)-4,10,11,11-Tetramethyltricyclo[5.3.1.01,5]undec-9-ene [ACD/IUPAC Name]
(5S)-4,10,11,11-Tétraméthyltricyclo[5.3.1.01,5]undéc-9-ène [French] [ACD/IUPAC Name]
1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (8aS)- [ACD/Index Name]
?-Patchoulene
560-32-7 [RN]
α-patchoulene

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

Density: 0.9±0.1 g/cm3
Boiling Point: 262.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.0±0.8 kJ/mol
Flash Point: 110.2±6.6 °C
Index of Refraction: 1.515
Molar Refractivity: 65.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 18054.51
ACD/KOC (pH 5.5): 38765.99
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 18054.51
ACD/KOC (pH 7.4): 38765.99
Polar Surface Area: 0 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 32.0±5.0 dyne/cm
Molar Volume: 215.5±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.062  (Modified Grain method)
    Subcooled liquid VP: 0.0919 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):  0.0387
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.329E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  1.020  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2819
   Biowin2 (Non-Linear Model)     :   0.0338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3567
   Biowin6 (MITI Non-Linear Model):   0.1787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4992
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.1735
     BioHC Half-Life (days)     : 1491.2124

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  12.3 Pa (0.0919 mm Hg)
  Log Koa (Koawin est  ): 5.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-007 
       Octanol/air (Koa) model:  6.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.84E-006 
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  5.05E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9730 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.284 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.213E+004
      Log Koc:  4.345 

 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 = 4.249 (BCF = 1.774e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.256 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.466  hours
    Half-Life from Model Lake :      136.2  hours   (5.673 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.56  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    71.48  percent
    Total to Air:               25.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0381          1.52         1000       
   Water     2.72            900          1000       
   Soil      33              1.8e+003     1000       
   Sediment  64.2            8.1e+003     0          
     Persistence Time: 2.38e+003 hr




                    

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