Try beta.chemspider
- 2 of 2 defined stereocentres
6,6'-Dimethyl-3,3'-bis[(2S)-6-methyl-5-hepten-2-yl]-2,2'-biphenyldiol
Oc1c(c(C)ccc1[C@@H](C)CC\C=C(/C)C)c2c(C)ccc([C@@H](C)CC\C=C(/C)C)c2O
InChI=1S/C30H42O2/c1-19(2)11-9-13-21(5)25-17-15-23(7)27(29(25)31)28-24(8)16-18-26(30(28)32)22(6)14-10-12-20(3)4/h11-12,15-18,21-22,31-32H,9-10,13-14H2,1-8H3/t21-,22-/m0/s1
GVLFHDYGELALRS-VXKWHMMOSA-N
CSID:10480888, http://www.chemspider.com/Chemical-Structure.10480888.html (accessed 02:49, Jul 2, 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) = 11.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.08 (Adapted Stein & Brown method) Melting Pt (deg C): 235.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-013 (Modified Grain method) Subcooled liquid VP: 1.91E-011 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): 1.309e-006 log Kow used: 11.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1144e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-010 atm-m3/mole Group Method: 6.43E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.413E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.40 (KowWin est) Log Kaw used: -7.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9909 Biowin2 (Non-Linear Model) : 0.7235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0520 (months ) Biowin4 (Primary Survey Model) : 3.0259 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1437 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8110 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): 2.55E-009 Pa (1.91E-011 mm Hg) Log Koa (Koawin est ): 19.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E+003 Octanol/air (Koa) model: 3.99E+006 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 = 334.7193 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.008 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min 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 : 4.17E+008 Log Koc: 8.620 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: 11.40 (estimated) Volatilization from Water: Henry LC: 6.43E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.898E+007 hours (7.91E+005 days) Half-Life from Model Lake : 2.071E+008 hours (8.629E+006 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 0.00229 0.226 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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