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- Double-bond stereo
- 3 of 3 defined stereocentres
Methyl (2R,3E,5E)-2,6-dimethyl-8-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-3,5-octadienoate
COC(=O)[C@H](C)/C=C/C=C(\C)CC\C2=C(/C)CC[C@@H]1[C@]2(C)CCCC1(C)C
InChI=1S/C25H40O2/c1-18(10-8-11-20(3)23(26)27-7)12-14-21-19(2)13-15-22-24(4,5)16-9-17-25(21,22)6/h8,10-11,20,22H,9,12-17H2,1-7H3/b11-8+,18-10+/t20-,22+,25-/m1/s1
KIYHLAKXAOIJFX-SNQDTNPLSA-N
CSID:9286651, http://www.chemspider.com/Chemical-Structure.9286651.html (accessed 11:51, May 6, 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) = 9.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.72 (Adapted Stein & Brown method) Melting Pt (deg C): 147.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-007 (Modified Grain method) Subcooled liquid VP: 5.39E-006 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): 4.053e-005 log Kow used: 9.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.750E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.42 (KowWin est) Log Kaw used: -0.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.610 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3765 Biowin2 (Non-Linear Model) : 0.1612 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0918 (months ) Biowin4 (Primary Survey Model) : 3.2323 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2633 Biowin6 (MITI Non-Linear Model): 0.0496 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1126 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): 0.000719 Pa (5.39E-006 mm Hg) Log Koa (Koawin est ): 9.610 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00417 Octanol/air (Koa) model: 0.001 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.131 Mackay model : 0.25 Octanol/air (Koa) model: 0.0741 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 314.4689 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.489 Min Ozone Reaction: OVERALL Ozone Rate Constant = 188.725006 E-17 cm3/molecule-sec Half-Life = 0.006 Days (at 7E11 mol/cm3) Half-Life = 8.744 Min Fraction sorbed to airborne particulates (phi): 0.191 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.183E+005 Log Koc: 5.715 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.249E-002 L/mol-sec Kb Half-Life at pH 8: 1.758 years Kb Half-Life at pH 7: 17.583 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.491 (BCF = 30.97) log Kow used: 9.42 (estimated) Volatilization from Water: Henry LC: 0.0158 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.041 hours Half-Life from Model Lake : 184.1 hours (7.672 days) Removal In Wastewater Treatment: Total removal: 94.04 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 0.00127 0.124 1000 Water 1.39 1.44e+003 1000 Soil 29.6 2.88e+003 1000 Sediment 69 1.3e+004 0 Persistence Time: 4.67e+003 hr
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