Try beta.chemspider
- 7 of 8 defined stereocentres
(3beta,5xi,16alpha)-3,16-Dihydroxy-24-methylenelanosta-7,9(11)-dien-21-oic acid
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O
InChI=1S/C31H48O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-26,32-33H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24?,25+,26+,29-,30-,31+/m1/s1
LADJWZMBZBVBSB-DWSVKRSBSA-N
CSID:187449, http://www.chemspider.com/Chemical-Structure.187449.html (accessed 19:39, May 21, 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) = 8.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.60 (Adapted Stein & Brown method) Melting Pt (deg C): 245.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-015 (Modified Grain method) Subcooled liquid VP: 3.25E-013 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): 0.0003152 log Kow used: 8.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1335 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.91E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.671E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.02 (KowWin est) Log Kaw used: -8.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1712 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9641 (months ) Biowin4 (Primary Survey Model) : 3.1791 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2175 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6216 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): 4.33E-011 Pa (3.25E-013 mm Hg) Log Koa (Koawin est ): 16.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.92E+004 Octanol/air (Koa) model: 7.94E+003 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 = 348.8698 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.074 Min Ozone Reaction: OVERALL Ozone Rate Constant = 35.422501 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 46.587 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 : 2.505E+004 Log Koc: 4.399 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 = 1.000 (BCF = 10) log Kow used: 8.02 (estimated) Volatilization from Water: Henry LC: 7.91E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.63E+007 hours (6.79E+005 days) Half-Life from Model Lake : 1.778E+008 hours (7.407E+006 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00379 0.378 1000 Water 1.41 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.69e+003 hr
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