Try beta.chemspider
- 2 of 2 defined stereocentres
5-Methyl-2-[(2S)-6-methyl-5-hepten-2-yl]-4-{5-methyl-2-[(2S)-6-methyl-5-hepten-2-yl]phenoxy}phenol
C/C(C)=C\CC[C@H](C)c2cc(Oc1cc(C)ccc1[C@@H](C)CC\C=C(/C)C)c(C)cc2O
InChI=1S/C30H42O2/c1-20(2)11-9-13-23(6)26-16-15-22(5)17-30(26)32-29-19-27(28(31)18-25(29)8)24(7)14-10-12-21(3)4/h11-12,15-19,23-24,31H,9-10,13-14H2,1-8H3/t23-,24-/m0/s1
ZINMQHYLICDFNX-ZEQRLZLVSA-N
CSID:10480889, http://www.chemspider.com/Chemical-Structure.10480889.html (accessed 02:09, 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) = 11.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.21 (Adapted Stein & Brown method) Melting Pt (deg C): 213.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-011 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 1.494e-006 log Kow used: 11.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.481e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-006 atm-m3/mole Group Method: 3.46E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.819E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.33 (KowWin est) Log Kaw used: -4.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.701 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0070 Biowin2 (Non-Linear Model) : 0.9090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9375 (months ) Biowin4 (Primary Survey Model) : 3.0633 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0045 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8091 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): 2.05E-007 Pa (1.54E-009 mm Hg) Log Koa (Koawin est ): 15.701 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.6 Octanol/air (Koa) model: 1.23E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 305.1426 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.238 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.946E+007 Log Koc: 7.998 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: 11.33 (estimated) Volatilization from Water: Henry LC: 3.46E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3530 hours (147.1 days) Half-Life from Model Lake : 3.868E+004 hours (1612 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 0.00235 0.232 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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