Try beta.chemspider
- 6 of 6 defined stereocentres
Lanosta-7,9(11),24-trien-3-one
C/C(C)=C\CC[C@@H](C)[C@H]3CC[C@@]2(C)C\4=C\C[C@@H]1[C@](C)(CCC(=O)[C@]1(C)C)C/4=C\C[C@@]23C
InChI=1S/C30H46O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,15,21-22,25H,9,11,13-14,16-19H2,1-8H3/t21-,22-,25+,28-,29-,30+/m1/s1
XKYJBQWATZUMSB-WUELKCQHSA-N
CSID:10187852, http://www.chemspider.com/Chemical-Structure.10187852.html (accessed 20:53, Jul 4, 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) = 9.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.65 (Adapted Stein & Brown method) Melting Pt (deg C): 193.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-008 (Modified Grain method) Subcooled liquid VP: 7.88E-007 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): 2.154e-005 log Kow used: 9.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00061258 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.434E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.38 (KowWin est) Log Kaw used: -0.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1826 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3941 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6019 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0561 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5049 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): 0.000105 Pa (7.88E-007 mm Hg) Log Koa (Koawin est ): 10.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0286 Octanol/air (Koa) model: 0.00401 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.508 Mackay model : 0.696 Octanol/air (Koa) model: 0.243 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 377.6042 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.395 Min Ozone Reaction: OVERALL Ozone Rate Constant = 77.222504 E-17 cm3/molecule-sec Half-Life = 0.015 Days (at 7E11 mol/cm3) Half-Life = 21.370 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.602 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.047E+007 Log Koc: 7.020 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 = 1.548 (BCF = 35.3) log Kow used: 9.38 (estimated) Volatilization from Water: Henry LC: 0.00359 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.433 hours Half-Life from Model Lake : 198.9 hours (8.289 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 0.00105 0.234 1000 Water 0.751 4.32e+003 1000 Soil 39.3 8.64e+003 1000 Sediment 60 3.89e+004 0 Persistence Time: 1.06e+004 hr
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