Try beta.chemspider
- 8 of 8 defined stereocentres
(3R,4aR,6bS,8aS,11R,12aR,12bS,14bS)-3-Hydroxy-11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-6(2H)-picenone
C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)C(=O)C[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)(C)CO
InChI=1S/C30H48O3/c1-25(2)21-16-20(32)24-19(28(21,5)10-9-23(25)33)8-11-29(6)22-17-26(3,18-31)12-13-27(22,4)14-15-30(24,29)7/h21-23,31,33H,8-18H2,1-7H3/t21-,22+,23+,26+,27+,28+,29-,30+/m0/s1
LGSJWAHGGJDXIU-YLUXGQHSSA-N
CSID:109533, http://www.chemspider.com/Chemical-Structure.109533.html (accessed 00:36, Apr 27, 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) = 7.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.00 (Adapted Stein & Brown method) Melting Pt (deg C): 228.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-014 (Modified Grain method) Subcooled liquid VP: 5.32E-012 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): 0.0009481 log Kow used: 7.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27411 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.231E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.21 (KowWin est) Log Kaw used: -7.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2492 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2146 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5048 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4860 Biowin6 (MITI Non-Linear Model): 0.0531 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9085 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): 7.09E-010 Pa (5.32E-012 mm Hg) Log Koa (Koawin est ): 14.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.23E+003 Octanol/air (Koa) model: 64.1 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 = 138.6850 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.925 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 1.775E+004 Log Koc: 4.249 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 = 4.528 (BCF = 3.371e+004) log Kow used: 7.21 (estimated) Volatilization from Water: Henry LC: 1.52E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.232E+005 hours (3.43E+004 days) Half-Life from Model Lake : 8.98E+006 hours (3.742E+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 0.00414 0.965 1000 Water 0.803 4.32e+003 1000 Soil 40.5 8.64e+003 1000 Sediment 58.7 3.89e+004 0 Persistence Time: 1.06e+004 hr
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