Try beta.chemspider
- Double-bond stereo
- 2 of 7 defined stereocentres
N-{(6Z)-6-[(10R,13S)-3-Hydroxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-17H-cyclopenta[a]phenanthren-17-ylidene]-5-oxo-2-heptanyl}acetamide
CC(CCC(=O)/C(=C/1\C(=O)CC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)O)C)C)/C)NC(=O)C
InChI=1S/C28H41NO4/c1-16(29-18(3)30)6-9-24(32)17(2)26-25(33)15-23-21-8-7-19-14-20(31)10-12-27(19,4)22(21)11-13-28(23,26)5/h7,16,20-23,31H,6,8-15H2,1-5H3,(H,29,30)/b26-17+/t16?,20?,21?,22?,23?,27-,28-/m0/s1
VBLIDSOPUZSKNA-SOVFSYTBSA-N
CSID:17462304, http://www.chemspider.com/Chemical-Structure.17462304.html (accessed 16:28, May 4, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.75 (Adapted Stein & Brown method) Melting Pt (deg C): 261.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-016 (Modified Grain method) Subcooled liquid VP: 1.04E-013 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): 0.3131 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6684 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 : 2.13E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.151E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -16.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5453 Biowin2 (Non-Linear Model) : 0.0179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8288 (months ) Biowin4 (Primary Survey Model) : 3.1739 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2594 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3188 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): 1.39E-011 Pa (1.04E-013 mm Hg) Log Koa (Koawin est ): 20.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E+005 Octanol/air (Koa) model: 5.13E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.8251 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.556 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7913 Log Koc: 3.898 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 = 2.584 (BCF = 383.4) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 2.13E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.867E+014 hours (2.445E+013 days) Half-Life from Model Lake : 6.401E+015 hours (2.667E+014 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 0.000148 0.827 1000 Water 8.15 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 4.58 1.3e+004 0 Persistence Time: 2.98e+003 hr
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