Try beta.chemspider
- 8 of 8 defined stereocentres
(3beta)-3-Hydroxylanost-7-en-30-oic acid
C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C(=O)O
InChI=1S/C30H50O3/c1-19(2)9-8-10-20(3)21-14-18-30(26(32)33)23-11-12-24-27(4,5)25(31)15-16-28(24,6)22(23)13-17-29(21,30)7/h11,19-22,24-25,31H,8-10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22+,24+,25+,28-,29-,30+/m1/s1
HZKRHXFXUMNSAP-MUDSEZHOSA-N
CSID:110705, http://www.chemspider.com/Chemical-Structure.110705.html (accessed 18:28, Apr 25, 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) = 8.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.80 (Adapted Stein & Brown method) Melting Pt (deg C): 223.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-013 (Modified Grain method) Subcooled liquid VP: 3.74E-011 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): 0.0003057 log Kow used: 8.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0074868 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 : 2.19E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.568E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.83 (KowWin est) Log Kaw used: -7.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.878 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0249 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8615 (months ) Biowin4 (Primary Survey Model) : 3.0872 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2040 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7479 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): 4.99E-009 Pa (3.74E-011 mm Hg) Log Koa (Koawin est ): 15.878 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 602 Octanol/air (Koa) model: 1.85E+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 = 126.0292 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.018 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 3.153E+005 Log Koc: 5.499 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: 8.83 (estimated) Volatilization from Water: Henry LC: 2.19E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.726E+005 hours (2.386E+004 days) Half-Life from Model Lake : 6.247E+006 hours (2.603E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0124 1.32 1000 Water 1.38 1.44e+003 1000 Soil 30.5 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight