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4,5-Dimethyltetradecahydrophenanthrene
CC1CCCC2C1C3C(CCCC3CC2)C
InChI=1S/C16H28/c1-11-5-3-7-13-9-10-14-8-4-6-12(2)16(14)15(11)13/h11-16H,3-10H2,1-2H3
LRCLMXSQZAMLRS-UHFFFAOYSA-N
CSID:245673, http://www.chemspider.com/Chemical-Structure.245673.html (accessed 06:09, Jun 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 278.66 (Adapted Stein & Brown method) Melting Pt (deg C): 34.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00856 (Modified Grain method) Subcooled liquid VP: 0.0105 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): 0.06744 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0042736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.43E-001 atm-m3/mole Group Method: 2.45E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.681E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: 1.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6426 Biowin2 (Non-Linear Model) : 0.4698 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7121 (weeks-months) Biowin4 (Primary Survey Model) : 3.5298 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2897 Biowin6 (MITI Non-Linear Model): 0.0640 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0465 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.2426 BioHC Half-Life (days) : 174.8278 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.4 Pa (0.0105 mm Hg) Log Koa (Koawin est ): 4.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E-006 Octanol/air (Koa) model: 8E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.74E-005 Mackay model : 0.000171 Octanol/air (Koa) model: 6.4E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.9493 E-12 cm3/molecule-sec Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.017 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.693E+004 Log Koc: 4.755 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 = 3.960 (BCF = 9127) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 0.843 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.516 hours Half-Life from Model Lake : 141 hours (5.876 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.47 percent Total biodegradation: 0.21 percent Total sludge adsorption: 60.88 percent Total to Air: 38.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.369 8.04 1000 Water 4.2 900 1000 Soil 29.3 1.8e+003 1000 Sediment 66.1 8.1e+003 0 Persistence Time: 1.63e+003 hr
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