- Double-bond stereo
- 5 of 5 defined stereocentres
(1R,2R,4S,5E,7S,10E,14R)-7-Isopropyl-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-2,4-diol
C/C/1=C\CC[C@@]2([C@H](O2)[C@@H](C[C@](/C=C/[C@@H](CC1)C(C)C)(C)O)O)C
InChI=1S/C20H34O3/c1-14(2)16-9-8-15(3)7-6-11-20(5)18(23-20)17(21)13-19(4,22)12-10-16/h7,10,12,14,16-18,21-22H,6,8-9,11,13H2,1-5H3/b12-10+,15-7+/t16-,17-,18-,19-,20-/m1/s1
RLYASSMUZMAUCA-MNVBMKAVSA-N
CSID:558807, http://www.chemspider.com/Chemical-Structure.558807.html (accessed 04:34, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.38 (Adapted Stein & Brown method) Melting Pt (deg C): 151.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-009 (Modified Grain method) Subcooled liquid VP: 4.03E-008 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): 0.05387 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 176.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.646E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -6.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0375 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2136 (months ) Biowin4 (Primary Survey Model) : 3.1953 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1565 Biowin6 (MITI Non-Linear Model): 0.0146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2229 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): 5.37E-006 Pa (4.03E-008 mm Hg) Log Koa (Koawin est ): 12.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.558 Octanol/air (Koa) model: 0.746 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.7532 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.739 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 93.72 Log Koc: 1.972 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 3.346E+000 L/mol-sec Ka Half-Life at pH 7: 23.971 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.011 (BCF = 1.027e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 1.06E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.919E+004 hours (4133 days) Half-Life from Model Lake : 1.082E+006 hours (4.509E+004 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 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 0.00518 0.438 1000 Water 2.66 1.44e+003 1000 Soil 35.8 2.88e+003 1000 Sediment 61.5 1.3e+004 0 Persistence Time: 3.95e+003 hr
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