1,1′,1”-(2,4-Dimethyl-2,4,6-heptanetriyl)tricyclohexane C27H50 structure

C27H50 structure
Molecular Formula C27H50
Average mass 374.686 Da
Density 0.9±0.1 g/cm3
Boiling Point 457.1±12.0 °C at 760 mmHg
Flash Point 218.6±13.1 °C
Molar Refractivity 119.9±0.3 cm3
Polarizability 47.5±0.5 10-24cm3
Surface Tension 35.1±3.0 dyne/cm
Molar Volume 413.9±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 457.1±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 69.0±0.8 kJ/mol
Flash Point: 218.6±13.1 °C
Index of Refraction: 1.491
Molar Refractivity: 119.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 12.40
ACD/LogD (pH 5.5): 11.09
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.09
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 413.9±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) = 12.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 400.96 (Adapted Stein & Brown method)
 Melting Pt (deg C): 126.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.81E-006 (Modified Grain method)
 Subcooled liquid VP: 1.88E-005 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): 1.653e-008
 log Kow used: 12.75 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.3848e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.90E+001 atm-m3/mole
 Group Method: 1.09E+001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.399E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 12.75 (KowWin est)
 Log Kaw used: 2.890 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.860
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2013
 Biowin2 (Non-Linear Model) : 0.0031
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9469 (months )
 Biowin4 (Primary Survey Model) : 3.0003 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1157
 Biowin6 (MITI Non-Linear Model): 0.0294
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.9464
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 3.2882
 BioHC Half-Life (days) : 1941.9802

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00251 Pa (1.88E-005 mm Hg)
 Log Koa (Koawin est ): 9.860
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0012 
 Octanol/air (Koa) model: 0.00178 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0414 
 Mackay model : 0.0874 
 Octanol/air (Koa) model: 0.125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 38.4562 E-12 cm3/molecule-sec
 Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.338 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0644 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.062E+007
 Log Koc: 7.486 

 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: 12.75 (estimated)

 Volatilization from Water:
 Henry LC: 19 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.975 hours
 Half-Life from Model Lake : 183.9 hours (7.661 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.25 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 0.0616 6.67 1000 
 Water 1.39 1.44e+003 1000 
 Soil 29.8 2.88e+003 1000 
 Sediment 68.7 1.3e+004 0 
 Persistence Time: 4.7e+003 hr




 

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