- Double-bond stereo
- 1 of 1 defined stereocentres
(1S,2Z,4E,8E,12E)-2-Isopropyl-5,9,13-trimethyl-2,4,8,12-cyclotetradecatetraen-1-ol
C/C/1=C\CC/C(=C/C=C(\[C@H](C/C(=C/CC1)/C)O)/C(C)C)/C
InChI=1S/C20H32O/c1-15(2)19-13-12-17(4)10-6-8-16(3)9-7-11-18(5)14-20(19)21/h8,11-13,15,20-21H,6-7,9-10,14H2,1-5H3/b16-8+,17-12+,18-11+,19-13-/t20-/m0/s1
YADVRLOQIWILGX-MIWLTHJTSA-N
CSID:4447521, http://www.chemspider.com/Chemical-Structure.4447521.html (accessed 08:51, Apr 18, 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) = 7.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.91 (Adapted Stein & Brown method) Melting Pt (deg C): 115.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.55E-008 (Modified Grain method) Subcooled liquid VP: 5.85E-007 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): 0.01003 log Kow used: 7.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1917 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.857E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.80 (KowWin est) Log Kaw used: -1.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7689 Biowin2 (Non-Linear Model) : 0.5075 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7216 (weeks-months) Biowin4 (Primary Survey Model) : 3.5610 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1023 Biowin6 (MITI Non-Linear Model): 0.0257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4496 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): 7.8E-005 Pa (5.85E-007 mm Hg) Log Koa (Koawin est ): 9.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0385 Octanol/air (Koa) model: 0.00155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.581 Mackay model : 0.755 Octanol/air (Koa) model: 0.11 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 450.7184 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.086 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1086.000000 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.520 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.668 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.325E+004 Log Koc: 4.366 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 = 3.709 (BCF = 5111) log Kow used: 7.80 (estimated) Volatilization from Water: Henry LC: 0.000245 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.792 hours Half-Life from Model Lake : 205.6 hours (8.567 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.000382 0.0242 1000 Water 1.94 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.07e+003 hr
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