2,2,4-Trimethyl-3-(3,8,12,16-tetramethyl-heptadeca-3,7,11,15-tetraenyl)-cyclohexanol C30H52O structure

Flashcard maker : Chloe Barnes

Molecular FormulaC30H52O
Average mass428.733 Da
Density0.9±0.1 g/cm3
Boiling Point513.9±19.0 °C at 760 mmHg
Flash Point229.5±13.7 °C
Molar Refractivity140.2±0.3 cm3
Polarizability55.6±0.5 10-24cm3
Surface Tension30.4±3.0 dyne/cm
Molar Volume486.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      3093 (estimated with error: 41) NIST Spectra mainlib_194014

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

Density: 0.9±0.1 g/cm3
Boiling Point: 513.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.4±6.0 kJ/mol
Flash Point: 229.5±13.7 °C
Index of Refraction: 1.488
Molar Refractivity: 140.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 11.62
ACD/LogD (pH 5.5): 10.05
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6954243.00
ACD/LogD (pH 7.4): 10.05
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6954243.00
Polar Surface Area: 20 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 486.7±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) = 12.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 480.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): 162.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.79E-011 (Modified Grain method)
 Subcooled liquid VP: 7.2E-010 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): 1.306e-007
 log Kow used: 12.53 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.4978e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.11E-003 atm-m3/mole
 Group Method: 1.23E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.205E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 12.53 (KowWin est)
 Log Kaw used: -0.680 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.210
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5182
 Biowin2 (Non-Linear Model) : 0.0245
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1995 (months )
 Biowin4 (Primary Survey Model) : 3.2052 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1655
 Biowin6 (MITI Non-Linear Model): 0.0094
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2098
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 9.6E-008 Pa (7.2E-010 mm Hg)
 Log Koa (Koawin est ): 13.210
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 31.2 
 Octanol/air (Koa) model: 3.98 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 378.0204 E-12 cm3/molecule-sec
 Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.372 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 172.000000 E-17 cm3/molecule-sec
 Half-Life = 0.007 Days (at 7E11 mol/cm3)
 Half-Life = 9.594 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.798E+006
 Log Koc: 6.832 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 12.53 (estimated)

 Volatilization from Water:
 Henry LC: 0.000123 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 11.97 hours
 Half-Life from Model Lake : 304.2 hours (12.67 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00132 0.129 1000 
 Water 1.39 1.44e+003 1000 
 Soil 29.7 2.88e+003 1000 
 Sediment 68.9 1.3e+004 0 
 Persistence Time: 4.68e+003 hr




 

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