Try beta.chemspider
- 6 of 6 defined stereocentres
19-Norpregn-4-ene-3,20-dione
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C
InChI=1S/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16+,17+,18+,19-,20+/m0/s1
NVUUMOOKVFONOM-GPBSYSOESA-N
CSID:199224, http://www.chemspider.com/Chemical-Structure.199224.html (accessed 03:00, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.71 (Adapted Stein & Brown method) Melting Pt (deg C): 146.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-006 (Modified Grain method) Subcooled liquid VP: 3.24E-005 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): 22.01 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.697 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 : 4.89E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.395E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -5.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4342 Biowin2 (Non-Linear Model) : 0.0201 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2781 (weeks-months) Biowin4 (Primary Survey Model) : 3.2164 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3485 Biowin6 (MITI Non-Linear Model): 0.0590 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2775 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): 0.00432 Pa (3.24E-005 mm Hg) Log Koa (Koawin est ): 8.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000694 Octanol/air (Koa) model: 0.000199 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0245 Mackay model : 0.0526 Octanol/air (Koa) model: 0.0157 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.8555 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.201 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): 0.0386 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5165 Log Koc: 3.713 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 = 1.774 (BCF = 59.43) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 4.89E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.075E+004 hours (864.8 days) Half-Life from Model Lake : 2.266E+005 hours (9440 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.0563 1.46 1000 Water 17.9 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.655 8.1e+003 0 Persistence Time: 1.11e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight