Try beta.chemspider
- 8 of 10 defined stereocentres
(3beta,5xi,14beta,15R)-14-[(1R)-1-Hydroxy-2-propen-1-yl]-15-[(2R)-6-methyl-2-heptanyl]-14,16-epoxypimaran-3-ol
O[C@H]4CC[C@]1(C(CC[C@@H]3[C@@H]1CC[C@]2([C@]3(OC[C@@H]2[C@H](C)CCCC(C)C)C(O)\C=C)C)C4(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/h9,20-27,32-33H,1,10-19H2,2-8H3/t21-,22+,23-,24-,25?,26?,27+,29-,30-,31-/m1/s1
DWNKNRWYOSZMHS-WNESPBJSSA-N
CSID:8001928, http://www.chemspider.com/Chemical-Structure.8001928.html (accessed 05:37, 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) = 8.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.26 (Adapted Stein & Brown method) Melting Pt (deg C): 215.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-013 (Modified Grain method) Subcooled liquid VP: 3.8E-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): 0.0001219 log Kow used: 8.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02588 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.819E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.11 (KowWin est) Log Kaw used: -6.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.319 Log Koa (experimental database): None 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) : 0.1119 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3326 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): 5.07E-009 Pa (3.8E-011 mm Hg) Log Koa (Koawin est ): 14.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 592 Octanol/air (Koa) model: 51.2 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 = 108.3794 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.184 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 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 = 3.283 (BCF = 1918) log Kow used: 8.11 (estimated) Volatilization from Water: Henry LC: 1.51E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.449E+004 hours (3520 days) Half-Life from Model Lake : 9.219E+005 hours (3.841E+004 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00839 2.15 1000 Water 0.74 4.32e+003 1000 Soil 40.7 8.64e+003 1000 Sediment 58.5 3.89e+004 0 Persistence Time: 1.1e+004 hr
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