Try beta.chemspider
- 11 of 11 defined stereocentres
(5alpha,22alpha,25R)-Spirosolan-3-one
C[C@@H]1CC[C@@]2([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(CCC(=O)C6)C)C)C)NC1
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24,28H,5-15H2,1-4H3/t16-,17+,18+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
VCYNHQOAZQMPOJ-AIEOQHCFSA-N
CSID:10340323, http://www.chemspider.com/Chemical-Structure.10340323.html (accessed 06:59, 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) = 6.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.53 (Adapted Stein & Brown method) Melting Pt (deg C): 202.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-009 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 0.08708 log Kow used: 6.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.476 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.500E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.40 (KowWin est) Log Kaw used: -7.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1879 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6420 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8019 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1551 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9613 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): 1.35E-005 Pa (1.01E-007 mm Hg) Log Koa (Koawin est ): 13.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.223 Octanol/air (Koa) model: 12.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.889 Mackay model : 0.947 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.6166 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.983 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.813E+005 Log Koc: 5.449 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 = 4.231 (BCF = 1.704e+004) log Kow used: 6.40 (estimated) Volatilization from Water: Henry LC: 1.23E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.681E+005 hours (4.034E+004 days) Half-Life from Model Lake : 1.056E+007 hours (4.401E+005 days) Removal In Wastewater Treatment: Total removal: 93.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.51 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 0.00546 1.97 1000 Water 1.01 4.32e+003 1000 Soil 48.4 8.64e+003 1000 Sediment 50.6 3.89e+004 0 Persistence Time: 1.12e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight