Try beta.chemspider
- 9 of 9 defined stereocentres
(11alpha,20R)-11,20-Dihydroxydammar-24-en-3-one
CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1C[C@H]([C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)O)C)O)C
InChI=1S/C30H50O3/c1-19(2)10-9-14-30(8,33)20-11-16-28(6)21(20)18-22(31)25-27(5)15-13-24(32)26(3,4)23(27)12-17-29(25,28)7/h10,20-23,25,31,33H,9,11-18H2,1-8H3/t20-,21+,22+,23-,25+,27-,28+,29+,30+/m0/s1
QFFYREQVSNSSTO-DQTYNPBSSA-N
CSID:552711, http://www.chemspider.com/Chemical-Structure.552711.html (accessed 09:28, Jun 5, 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) = 6.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.89 (Adapted Stein & Brown method) Melting Pt (deg C): 220.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-013 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 0.001623 log Kow used: 6.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32987 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.835E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.92 (KowWin est) Log Kaw used: -6.651 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2249 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2623 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5259 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2730 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3952 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): 2.16E-009 Pa (1.62E-011 mm Hg) Log Koa (Koawin est ): 13.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.39E+003 Octanol/air (Koa) model: 9.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.2133 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.909 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 2.353E+004 Log Koc: 4.372 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 = 4.626 (BCF = 4.231e+004) log Kow used: 6.92 (estimated) Volatilization from Water: Henry LC: 5.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.297E+005 hours (9570 days) Half-Life from Model Lake : 2.506E+006 hours (1.044E+005 days) Removal In Wastewater Treatment: Total removal: 93.81 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 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 0.00213 0.473 1000 Water 0.864 4.32e+003 1000 Soil 40.6 8.64e+003 1000 Sediment 58.5 3.89e+004 0 Persistence Time: 1.04e+004 hr
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