Bisabolene C15H24 structure – Flashcards

Flashcard maker : Ewan Knight

Molecular Formula C15H24
Average mass 204.351 Da
Density 0.9±0.1 g/cm3
Boiling Point 275.4±25.0 °C at 760 mmHg
Flash Point 109.8±18.0 °C
Molar Refractivity 68.4±0.3 cm3
Polarizability 27.1±0.5 10-24cm3
Surface Tension 28.4±3.0 dyne/cm
Molar Volume 239.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      10.5 °C / 129 mmHg (59.7706 °C / 760 mmHg)
      FooDB FDB014800, FDB015006
    • Experimental Optical Rotation:

      20 FooDB FDB014800, FDB015006
  • Gas Chromatography
    • Retention Index (Kovats):

      1500 (estimated with error: 39) NIST Spectra mainlib_9219, replib_293018, replib_155717

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

Density: 0.9±0.1 g/cm3
Boiling Point: 275.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.3±0.8 kJ/mol
Flash Point: 109.8±18.0 °C
Index of Refraction: 1.484
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14218.97
ACD/KOC (pH 5.5): 32674.67
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14218.97
ACD/KOC (pH 7.4): 32674.67
Polar Surface Area: 0 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 239.2±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) = 7.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 263.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): 5.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.022 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.009945
 log Kow used: 7.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.49985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.63E+000 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.948E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.12 (KowWin est)
 Log Kaw used: 1.824 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.296
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6503
 Biowin2 (Non-Linear Model) : 0.5267
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7476 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5529 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3006
 Biowin6 (MITI Non-Linear Model): 0.1465
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0347
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5989
 BioHC Half-Life (days) : 3.9710

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.95 Pa (0.0221 mm Hg)
 Log Koa (Koawin est ): 5.296
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.02E-006 
 Octanol/air (Koa) model: 4.85E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.68E-005 
 Mackay model : 8.14E-005 
 Octanol/air (Koa) model: 3.88E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 234.5514 E-12 cm3/molecule-sec
 Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.547 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 87.199997 E-17 cm3/molecule-sec
 Half-Life = 0.013 Days (at 7E11 mol/cm3)
 Half-Life = 18.925 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 5.91E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.48E+004
 Log Koc: 4.395 

 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 = 4.640 (BCF = 4.364e+004)
 log Kow used: 7.12 (estimated)

 Volatilization from Water:
 Henry LC: 1.63 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.459 hours
 Half-Life from Model Lake : 135.8 hours (5.658 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.14 percent
 Total biodegradation: 0.36 percent
 Total sludge adsorption: 69.92 percent
 Total to Air: 27.86 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00484 0.245 1000 
 Water 2.14 900 1000 
 Soil 27.1 1.8e+003 1000 
 Sediment 70.8 8.1e+003 0 
 Persistence Time: 2.82e+003 hr


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