- 8 of 8 defined stereocentres
(5aR,6S,7S,9aS)-6-Hydroxy-6-{2-[(3R,5aS,6R,9aS)-3-hydroxy-2,2,5a-trimethyl-7-methylenedecahydro-1-benzoxepin-6-yl]ethyl}-2,2,5a,7-tetramethyloctahydro-1-benzoxepin-3(2H)-one
C[C@H]1CC[C@H]2[C@]([C@@]1(CC[C@@H]3C(=C)CC[C@H]4[C@]3(CC[C@H](C(O4)(C)C)O)C)O)(CCC(=O)C(O2)(C)C)C
InChI=1S/C30H50O5/c1-19-9-11-24-28(7,16-14-22(31)26(3,4)34-24)21(19)13-18-30(33)20(2)10-12-25-29(30,8)17-15-23(32)27(5,6)35-25/h20-22,24-25,31,33H,1,9-18H2,2-8H3/t20-,21+,22+,24-,25-,28-,29+,30-/m0/s1
IRCOVLVJMFRFTK-HDMCRKIGSA-N
CSID:17214350, http://www.chemspider.com/Chemical-Structure.17214350.html (accessed 21:57, Jun 9, 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.50 (Adapted Stein & Brown method) Melting Pt (deg C): 236.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.02E-015 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 0.003093 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5464 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.466E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -10.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9349 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1743 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4603 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2062 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0236 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): 1.8E-010 Pa (1.35E-012 mm Hg) Log Koa (Koawin est ): 17.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E+004 Octanol/air (Koa) model: 4.19E+004 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 = 150.5701 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.852 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 224.6 Log Koc: 2.351 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 = 4.191 (BCF = 1.551e+004) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 3.21E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.04E+009 hours (1.684E+008 days) Half-Life from Model Lake : 4.408E+010 hours (1.837E+009 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 0.00691 1.59 1000 Water 1.14 4.32e+003 1000 Soil 44.5 8.64e+003 1000 Sediment 54.3 3.89e+004 0 Persistence Time: 9.97e+003 hr
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