Try beta.chemspider
- Double-bond stereo
- 6 of 8 defined stereocentres
(3beta,17E,24xi)-23-Methylergosta-5,17-dien-3-ol
CC(C)C(C)C(C)C/C(=C/1\CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C
InChI=1S/C29H48O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h8,18-19,21,23-24,26-27,30H,9-17H2,1-7H3/b25-20+/t19?,21?,23-,24-,26-,27-,28-,29+/m0/s1
WSMAULFAXOAWSD-PPGDCBHWSA-N
CSID:20088010, http://www.chemspider.com/Chemical-Structure.20088010.html (accessed 21:43, Jun 15, 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) = 9.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.72 (Adapted Stein & Brown method) Melting Pt (deg C): 172.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-010 (Modified Grain method) Subcooled liquid VP: 5.79E-009 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): 5.049e-005 log Kow used: 9.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0019399 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.871E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.62 (KowWin est) Log Kaw used: -1.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3419 Biowin2 (Non-Linear Model) : 0.0056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0229 (months ) Biowin4 (Primary Survey Model) : 3.0749 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1052 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6040 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): 7.72E-007 Pa (5.79E-009 mm Hg) Log Koa (Koawin est ): 11.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89 Octanol/air (Koa) model: 0.0693 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.847 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.9774 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 55.453121 E-17 cm3/molecule-sec Half-Life = 0.021 Days (at 7E11 mol/cm3) Half-Life = 29.759 Min Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.873E+006 Log Koc: 6.588 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 = 1.223 (BCF = 16.71) log Kow used: 9.62 (estimated) Volatilization from Water: Henry LC: 0.000361 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.368 hours Half-Life from Model Lake : 228.9 hours (9.538 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00342 0.34 1000 Water 1.39 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight