- Double-bond stereo
- 10 of 10 defined stereocentres
(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(2E)-2-Buten-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethyl-1,3-heptadien-1-yl]-1a,6-dimethyldecahydronaphtho[1,2-b]oxirene-5,6-diol
C/C=C(\C)/[C@H]1[C@H]([C@@H]2C[C@H]([C@](C[C@H]2[C@H]3[C@@]1(O3)C)(C)O)O)/C=C/C=C(\C)/[C@H]([C@@H](C)CO)O
InChI=1S/C25H40O5/c1-7-14(2)21-17(10-8-9-15(3)22(28)16(4)13-26)18-11-20(27)24(5,29)12-19(18)23-25(21,6)30-23/h7-10,16-23,26-29H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t16-,17-,18-,19+,20+,21-,22+,23-,24+,25+/m0/s1
NJULGUREPHOGBR-RGIDNKBKSA-N
CSID:8607719, http://www.chemspider.com/Chemical-Structure.8607719.html (accessed 14:26, Apr 20, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.70 (Adapted Stein & Brown method) Melting Pt (deg C): 228.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.7E-015 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 2.139 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 717.52 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 : 2.18E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.510E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -9.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.600 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3083 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3167 (weeks-months) Biowin4 (Primary Survey Model) : 3.3127 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1704 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7719 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): 1.97E-010 Pa (1.48E-012 mm Hg) Log Koa (Koawin est ): 12.600 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+004 Octanol/air (Koa) model: 0.977 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 351.3765 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.917 Min Ozone Reaction: OVERALL Ozone Rate Constant = 143.000000 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 11.540 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 : 5628 Log Koc: 3.750 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 7.592E-002 L/mol-sec Ka Half-Life at pH 7: 2.893 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.030 (BCF = 107.1) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 2.18E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.508E+007 hours (2.295E+006 days) Half-Life from Model Lake : 6.009E+008 hours (2.504E+007 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 0.00684 0.152 1000 Water 18 900 1000 Soil 80.5 1.8e+003 1000 Sediment 1.47 8.1e+003 0 Persistence Time: 1.06e+003 hr
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