Try beta.chemspider
- 10 of 11 defined stereocentres
(5alpha,22xi,25R)-Spirost-1-en-3-one
C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C=CC(=O)C6)C)C)C)OC1
InChI=1S/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h8,10,16-18,20-24H,5-7,9,11-15H2,1-4H3/t16-,17+,18+,20-,21+,22+,23+,24+,25+,26+,27?/m1/s1
GNGRJSXLQYQGKU-VNBWCXQLSA-N
CSID:166152, http://www.chemspider.com/Chemical-Structure.166152.html (accessed 04:11, May 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) = 8.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.48 (Adapted Stein & Brown method) Melting Pt (deg C): 195.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-008 (Modified Grain method) Subcooled liquid VP: 6.39E-007 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): 0.0003478 log Kow used: 8.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00022512 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 : 7.52E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.608E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.04 (KowWin est) Log Kaw used: -6.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6886 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6112 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7504 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0992 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3029 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): 8.52E-005 Pa (6.39E-007 mm Hg) Log Koa (Koawin est ): 14.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0352 Octanol/air (Koa) model: 87.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.56 Mackay model : 0.738 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.7750 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.118 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.711E+004 Log Koc: 4.433 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 = 3.385 (BCF = 2426) log Kow used: 8.04 (estimated) Volatilization from Water: Henry LC: 7.52E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.582E+005 hours (6590 days) Half-Life from Model Lake : 1.725E+006 hours (7.189E+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 0.00608 2.21 1000 Water 0.698 4.32e+003 1000 Soil 44.2 8.64e+003 1000 Sediment 55 3.89e+004 0 Persistence Time: 1.19e+004 hr
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