- 7 of 7 defined stereocentres
(8S,9S,10R,13S,14S,17S)-17-[(1R)-1-Hydroxy-2-propyn-1-yl]-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@H](C#C)O)CCC4=CC(=O)CC[C@]34C
InChI=1S/C22H30O2/c1-4-20(24)19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h1,13,16-20,24H,5-12H2,2-3H3/t16-,17-,18-,19+,20-,21-,22-/m0/s1
IVINXMJXYQJLGF-ZXYIWLIBSA-N
CSID:151034, http://www.chemspider.com/Chemical-Structure.151034.html (accessed 18:26, Dec 9, 2023)
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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.91 (Adapted Stein & Brown method) Melting Pt (deg C): 172.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-009 (Modified Grain method) Subcooled liquid VP: 4.18E-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): 13.02 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.572 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.091E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -7.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3898 Biowin2 (Non-Linear Model) : 0.0120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1909 (months ) Biowin4 (Primary Survey Model) : 3.1771 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3189 Biowin6 (MITI Non-Linear Model): 0.0511 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2923 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): 5.57E-006 Pa (4.18E-008 mm Hg) Log Koa (Koawin est ): 11.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.538 Octanol/air (Koa) model: 0.0468 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.951 Mackay model : 0.977 Octanol/air (Koa) model: 0.789 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.4160 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.084 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec Half-Life = 1.005 Days (at 7E11 mol/cm3) Half-Life = 24.116 Hrs Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8257 Log Koc: 3.917 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 = 2.301 (BCF = 200) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 1.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+006 hours (4.321E+004 days) Half-Life from Model Lake : 1.131E+007 hours (4.714E+005 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 0.0355 1.99 1000 Water 11.8 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 2.77 1.3e+004 0 Persistence Time: 1.96e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight