Try beta.chemspider
- 7 of 8 defined stereocentres
(3beta,14beta,15R)-14-[(1R)-1-Hydroxypropyl]-15-[(2R)-6-methyl-2-heptanyl]-14,16-epoxypimar-8-en-3-ol
O[C@H]3CC[C@@]4(C/2=C(/[C@@]1(OC[C@@H]([C@]1(CC\2)C)[C@H](C)CCCC(C)C)C(O)CC)CC[C@H]4C3(C)C)C
InChI=1S/C31H54O3/c1-9-26(32)31-23-13-14-25-28(5,6)27(33)16-17-29(25,7)22(23)15-18-30(31,8)24(19-34-31)21(4)12-10-11-20(2)3/h20-21,24-27,32-33H,9-19H2,1-8H3/t21-,24-,25+,26?,27+,29-,30-,31-/m1/s1
YABIKGCGWNHEJZ-IGUDSHPTSA-N
CSID:8023458, http://www.chemspider.com/Chemical-Structure.8023458.html (accessed 05:00, Jun 1, 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) = 8.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.38 (Adapted Stein & Brown method) Melting Pt (deg C): 218.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-013 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 2.226e-005 log Kow used: 8.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.388E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2441 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6128 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7982 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1183 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2445 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): 3.01E-009 Pa (2.26E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 996 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.4503 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.696 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 5.654E+004 Log Koc: 4.752 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 = 2.098 (BCF = 125.3) log Kow used: 8.98 (estimated) Volatilization from Water: Henry LC: 5.39E-009 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.368E+005 hours (9865 days) Half-Life from Model Lake : 2.583E+006 hours (1.076E+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 0.00427 1.01 1000 Water 0.743 4.32e+003 1000 Soil 39.9 8.64e+003 1000 Sediment 59.3 3.89e+004 0 Persistence Time: 1.08e+004 hr
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