Try beta.chemspider
- 10 of 11 defined stereocentres
(3beta,5alpha,14xi,25R)-Spirost-9(11)-en-3-yl propionate
CCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3C2=CC[C@]4(C3C[C@H]5[C@@H]4[C@@H]([C@]6(O5)CC[C@H](CO6)C)C)C)C
InChI=1S/C30H46O4/c1-6-26(31)33-21-10-12-28(4)20(15-21)7-8-22-23(28)11-13-29(5)24(22)16-25-27(29)19(3)30(34-25)14-9-18(2)17-32-30/h11,18-22,24-25,27H,6-10,12-17H2,1-5H3/t18-,19+,20+,21+,22-,24?,25+,27+,28+,29+,30-/m1/s1
JNKWUMSRMJDJAX-JICZHSRJSA-N
CSID:17466996, http://www.chemspider.com/Chemical-Structure.17466996.html (accessed 16:31, Apr 24, 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) = 8.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.73 (Adapted Stein & Brown method) Melting Pt (deg C): 208.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.36E-010 (Modified Grain method) Subcooled liquid VP: 4.7E-008 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): 5.825e-005 log Kow used: 8.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017903 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.699E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.52 (KowWin est) Log Kaw used: -5.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5489 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6455 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9178 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2158 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8392 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): 6.27E-006 Pa (4.7E-008 mm Hg) Log Koa (Koawin est ): 13.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.479 Octanol/air (Koa) model: 14.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.975 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.6465 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.881 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): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.507E+005 Log Koc: 5.399 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.544E-002 L/mol-sec Kb Half-Life at pH 8: 315.342 days Kb Half-Life at pH 7: 8.634 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.727 (BCF = 532.7) log Kow used: 8.52 (estimated) Volatilization from Water: Henry LC: 1.38E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9207 hours (383.6 days) Half-Life from Model Lake : 1.006E+005 hours (4193 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 0.00498 1.2 1000 Water 0.744 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.2 3.89e+004 0 Persistence Time: 1.08e+004 hr
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