- 9 of 9 defined stereocentres
3-[(3R,4S,5R,8S,9R,10S,13R,14R,17R)-3-Hydroxy-3-isopropenyl-17-isopropyl-5,8,9,13-tetramethylhexadecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC[C@@]([C@H]4CCC(=O)O)(C(=C)C)O)C)C)C)C
InChI=1S/C30H50O3/c1-19(2)21-9-10-22-26(21,5)15-17-29(8)23-13-14-30(33,20(3)4)24(11-12-25(31)32)27(23,6)16-18-28(22,29)7/h19,21-24,33H,3,9-18H2,1-2,4-8H3,(H,31,32)/t21-,22-,23+,24+,26-,27-,28+,29-,30+/m1/s1
SIOVBNIZEHKFNA-PTBUCUQJSA-N
CSID:552330, http://www.chemspider.com/Chemical-Structure.552330.html (accessed 10:37, 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) = 8.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.33 (Adapted Stein & Brown method) Melting Pt (deg C): 217.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.99E-013 (Modified Grain method) Subcooled liquid VP: 9.02E-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): 0.000282 log Kow used: 8.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0082675 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.710E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.87 (KowWin est) Log Kaw used: -7.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3178 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4894 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8043 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1377 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2685 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): 1.2E-008 Pa (9.02E-011 mm Hg) Log Koa (Koawin est ): 15.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 249 Octanol/air (Koa) model: 2.39E+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 = 90.4841 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.419 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 2.611E+005 Log Koc: 5.417 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: 8.87 (estimated) Volatilization from Water: Henry LC: 1.86E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.742E+005 hours (2.809E+004 days) Half-Life from Model Lake : 7.355E+006 hours (3.065E+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 0.00966 2.54 1000 Water 0.731 4.32e+003 1000 Soil 40.9 8.64e+003 1000 Sediment 58.4 3.89e+004 0 Persistence Time: 1.1e+004 hr
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