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1,4-Phenylenebis[(1,2,2,3-tetramethylcyclopentyl)methanol]
CC1CCC(C1(C)C)(C)C(c2ccc(cc2)C(C3(CCC(C3(C)C)C)C)O)O
InChI=1S/C26H42O2/c1-17-13-15-25(7,23(17,3)4)21(27)19-9-11-20(12-10-19)22(28)26(8)16-14-18(2)24(26,5)6/h9-12,17-18,21-22,27-28H,13-16H2,1-8H3
OCGNLVNEKIWTSC-UHFFFAOYSA-N
CSID:288612, http://www.chemspider.com/Chemical-Structure.288612.html (accessed 05:59, 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) = 8.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.24 (Adapted Stein & Brown method) Melting Pt (deg C): 189.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-011 (Modified Grain method) Subcooled liquid VP: 1.65E-009 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): 0.0002291 log Kow used: 8.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019889 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.972E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.44 (KowWin est) Log Kaw used: -4.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1452 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8162 (months ) Biowin4 (Primary Survey Model) : 2.9351 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2751 Biowin6 (MITI Non-Linear Model): 0.0398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5886 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): 2.2E-007 Pa (1.65E-009 mm Hg) Log Koa (Koawin est ): 13.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.6 Octanol/air (Koa) model: 5.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.2626 E-12 cm3/molecule-sec Half-Life = 0.342 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.106 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.421E+004 Log Koc: 4.384 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 = 2.186 (BCF = 153.4) log Kow used: 8.44 (estimated) Volatilization from Water: Henry LC: 2.8E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4113 hours (171.4 days) Half-Life from Model Lake : 4.504E+004 hours (1877 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.053 8.21 1000 Water 1.33 1.44e+003 1000 Soil 33.4 2.88e+003 1000 Sediment 65.3 1.3e+004 0 Persistence Time: 5.05e+003 hr
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