- 10 of 11 defined stereocentres
Gorgostane
CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@@]21C
InChI=1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22?,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1
HMDSENZCYXUARJ-YTJYYLLXSA-N
CSID:5256778, http://www.chemspider.com/Chemical-Structure.5256778.html (accessed 06:59, Mar 29, 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) = 11.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.84 (Adapted Stein & Brown method) Melting Pt (deg C): 154.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-007 (Modified Grain method) Subcooled liquid VP: 9.94E-006 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): 1.199e-007 log Kow used: 11.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1275e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.66E+000 atm-m3/mole Group Method: 1.23E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.133E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.47 (KowWin est) Log Kaw used: 2.549 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.921 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0007 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6507 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7919 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1704 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3046 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.9092 BioHC Half-Life (days) : 8113.1777 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00133 Pa (9.94E-006 mm Hg) Log Koa (Koawin est ): 8.921 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00226 Octanol/air (Koa) model: 0.000205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0756 Mackay model : 0.153 Octanol/air (Koa) model: 0.0161 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.0919 E-12 cm3/molecule-sec Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.370 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.364E+008 Log Koc: 8.135 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 = 0.500 (BCF = 3.162) log Kow used: 11.47 (estimated) Volatilization from Water: Henry LC: 8.66 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.073 hours Half-Life from Model Lake : 193 hours (8.04 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0269 6.74 1000 Water 0.746 4.32e+003 1000 Soil 39.6 8.64e+003 1000 Sediment 59.7 3.89e+004 0 Persistence Time: 1.07e+004 hr
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