Try beta.chemspider
- 10 of 10 defined stereocentres
(4R,4aS,6aS,6bR,8aS,10R,12aR,12bS,14aS,14bS)-10-Hydroxy-4,4a,6b,8a,11,11,12b,14a-octamethylicosahydro-3(2H)-picenone
C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC([C@@H](C5)O)(C)C)C)C)C)C)C
InChI=1S/C30H50O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(21,6)14-16-30(8)23-17-25(2,3)24(32)18-26(23,4)13-15-29(22,30)7/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23+,24+,26-,27+,28-,29+,30-/m0/s1
VLNRAGRUEHHINT-ZXNIMFAASA-N
CSID:2342127, http://www.chemspider.com/Chemical-Structure.2342127.html (accessed 22:54, 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) = 7.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.29 (Adapted Stein & Brown method) Melting Pt (deg C): 204.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.54E-012 (Modified Grain method) Subcooled liquid VP: 6.03E-010 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): 0.003607 log Kow used: 7.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.045438 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.34E-008 atm-m3/mole Group Method: 1.38E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.218E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.23 (KowWin est) Log Kaw used: -5.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4012 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0856 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3956 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3424 Biowin6 (MITI Non-Linear Model): 0.0155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0679 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): 8.04E-008 Pa (6.03E-010 mm Hg) Log Koa (Koawin est ): 12.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.3 Octanol/air (Koa) model: 1.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.3802 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.102 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.377E+005 Log Koc: 5.641 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 = 4.499 (BCF = 3.155e+004) log Kow used: 7.23 (estimated) Volatilization from Water: Henry LC: 1.38E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.927E+005 hours (3.72E+004 days) Half-Life from Model Lake : 9.739E+006 hours (4.058E+005 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.0193 6.2 1000 Water 0.762 4.32e+003 1000 Soil 43.2 8.64e+003 1000 Sediment 56 3.89e+004 0 Persistence Time: 1.13e+004 hr
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