Try beta.chemspider
- 8 of 9 defined stereocentres
(3S,4S,6R)-6-[(5S,5aS,6S,9aS,9bR)-5-Hydroxy-6-(2-hydroxyethyl)-7-(1-hydroxy-2-methyl-2-propanyl)-6,9a,9b-trimethyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-3,4-heptan ediol
O[C@@H](C(C)C)[C@@H](O)C[C@H](\C3=C2/C[C@H](O)[C@@H]1[C@@](CCC(C(C)(C)CO)[C@]1(C)CCO)(C)[C@@]2(C)CC3)C
InChI=1S/C30H54O5/c1-18(2)25(35)22(33)15-19(3)20-9-11-29(7)21(20)16-23(34)26-28(6,13-14-31)24(27(4,5)17-32)10-12-30(26,29)8/h18-19,22-26,31-35H,9-17H2,1-8H3/t19-,22+,23+,24?,25+,26+,28+,29+,30+/m1/s1
CNMUUROWJXFCQF-DWUVMDPJSA-N
CSID:8919146, http://www.chemspider.com/Chemical-Structure.8919146.html (accessed 22:08, Apr 26, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.15 (Adapted Stein & Brown method) Melting Pt (deg C): 258.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-017 (Modified Grain method) Subcooled liquid VP: 1.01E-014 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): 0.01931 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.9045 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.541E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -7.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5699 Biowin2 (Non-Linear Model) : 0.0049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0572 (months ) Biowin4 (Primary Survey Model) : 3.1674 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4506 Biowin6 (MITI Non-Linear Model): 0.0535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5148 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): 1.35E-012 Pa (1.01E-014 mm Hg) Log Koa (Koawin est ): 12.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+006 Octanol/air (Koa) model: 0.789 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.3309 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.749 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min 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 : 1.401E+006 Log Koc: 6.146 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 = 3.450 (BCF = 2819) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 1.87E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.964E+005 hours (2.902E+004 days) Half-Life from Model Lake : 7.597E+006 hours (3.166E+005 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.00711 0.414 1000 Water 6.14 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 42.5 1.3e+004 0 Persistence Time: 2.74e+003 hr
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