1,1′,1”-(2,4-Dimethyl-2,4,6-heptanetriyl)tricyclohexane C_{27}H_{50} structure
Molecular Formula | C_{27}H_{50} |
Average mass | 374.686 Da |
Density | 0.9±0.1 g/cm^{3} |
Boiling Point | 457.1±12.0 °C at 760 mmHg |
Flash Point | 218.6±13.1 °C |
Molar Refractivity | 119.9±0.3 cm^{3} |
Polarizability | 47.5±0.5 10^{-24}cm^{3} |
Surface Tension | 35.1±3.0 dyne/cm |
Molar Volume | 413.9±3.0 cm^{3} |
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 0.9±0.1 g/cm^{3} |
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 cm^{3} |
#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 Å^{2} |
Polarizability: | 47.5±0.5 10^{-24}cm^{3} |
Surface Tension: | 35.1±3.0 dyne/cm |
Molar Volume: | 413.9±3.0 cm^{3} |
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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