Try beta.chemspider
- 2 of 2 defined stereocentres
6,6'-Dimethyl-4,4'-bis[(1S)-1,2,2-trimethylcyclopentyl]-2,2',3,3'-biphenyltetrol
Oc1c(cc(c(c1O)c2c(cc(c(O)c2O)[C@@]3(C)CCCC3(C)C)C)C)[C@@]4(C)CCCC4(C)C
InChI=1S/C30H42O4/c1-17-15-19(29(7)13-9-11-27(29,3)4)23(31)25(33)21(17)22-18(2)16-20(24(32)26(22)34)30(8)14-10-12-28(30,5)6/h15-16,31-34H,9-14H2,1-8H3/t29-,30-/m1/s1
TZWQPPFRZCEUCT-LOYHVIPDSA-N
CSID:8610138, http://www.chemspider.com/Chemical-Structure.8610138.html (accessed 10:34, Apr 26, 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) = 10.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.91 (Adapted Stein & Brown method) Melting Pt (deg C): 263.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.28E-016 (Modified Grain method) Subcooled liquid VP: 3.02E-013 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): 8.126e-006 log Kow used: 10.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0372e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.38E-019 atm-m3/mole Group Method: 1.62E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.501E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.23 (KowWin est) Log Kaw used: -16.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3622 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3952 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5824 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0714 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3099 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): 4.03E-011 Pa (3.02E-013 mm Hg) Log Koa (Koawin est ): 26.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45E+004 Octanol/air (Koa) model: 1.38E+014 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 195.8046 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.656 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.168E+008 Log Koc: 8.912 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: 10.23 (estimated) Volatilization from Water: Henry LC: 1.62E-019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.807E+015 hours (3.253E+014 days) Half-Life from Model Lake : 8.517E+016 hours (3.549E+015 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 7.9e-007 1.31 1000 Water 0.586 4.32e+003 1000 Soil 52.6 8.64e+003 1000 Sediment 46.8 3.89e+004 0 Persistence Time: 1.5e+004 hr
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