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- Double-bond stereo
- 5 of 5 defined stereocentres
2-{(2E,7R,8R)-8-Hydroxy-3,7-dimethyl-9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-2-nonen-1-yl}-1,4-benzenediol
CC1=CC[C@@H]2[C@@]([C@H]1C[C@H]([C@H](C)CCC/C(=C/CC3=C(C=CC(=C3)O)O)/C)O)(CCCC2(C)C)C
InChI=1S/C31H48O3/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(34)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6/h11-12,14-15,19,23,26,28-29,32-34H,7-10,13,16-18,20H2,1-6H3/b21-11+/t23-,26+,28-,29+,31-/m1/s1
JZTPEJICPYCDGH-JWMGXGOZSA-N
CSID:9049606, http://www.chemspider.com/Chemical-Structure.9049606.html (accessed 14:45, 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) = 10.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.14 (Adapted Stein & Brown method) Melting Pt (deg C): 241.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-014 (Modified Grain method) Subcooled liquid VP: 2.26E-012 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): 2.945e-005 log Kow used: 10.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.136E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.16 (KowWin est) Log Kaw used: -10.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6016 Biowin2 (Non-Linear Model) : 0.0271 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9370 (months ) Biowin4 (Primary Survey Model) : 3.0049 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0736 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1996 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): 3.01E-010 Pa (2.26E-012 mm Hg) Log Koa (Koawin est ): 20.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E+003 Octanol/air (Koa) model: 1.96E+008 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 = 263.6349 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.211 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 : 3.781E+007 Log Koc: 7.578 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: 10.16 (estimated) Volatilization from Water: Henry LC: 4.43E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.861E+009 hours (1.192E+008 days) Half-Life from Model Lake : 3.121E+010 hours (1.301E+009 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 0.00243 0.241 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.7e+003 hr
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