Try beta.chemspider
- Double-bond stereo
- 1 of 2 defined stereocentres
(4R,5Z)-4-Hydroxy-4-methyl-5-(3-oxo-2(3H)-pyridinylidene)prolinamide
C[C@]\1(CC(N/C1=C\2/C(=O)C=CC=N2)C(=O)N)O
InChI=1S/C11H13N3O3/c1-11(17)5-6(10(12)16)14-9(11)8-7(15)3-2-4-13-8/h2-4,6,14,17H,5H2,1H3,(H2,12,16)/b9-8-/t6?,11-/m1/s1
RVHNADXPRQSHBW-WITZVYINSA-N
CSID:4678130, http://www.chemspider.com/Chemical-Structure.4678130.html (accessed 00:03, Apr 27, 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) = -1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.92 (Adapted Stein & Brown method) Melting Pt (deg C): 190.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.91E-011 (Modified Grain method) Subcooled liquid VP: 5.33E-009 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): 6.114e+004 log Kow used: -1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.017E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.92 (KowWin est) Log Kaw used: -16.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.368 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8224 Biowin2 (Non-Linear Model) : 0.7847 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4149 (weeks-months) Biowin4 (Primary Survey Model) : 3.5814 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4150 Biowin6 (MITI Non-Linear Model): 0.0849 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5484 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): 7.11E-007 Pa (5.33E-009 mm Hg) Log Koa (Koawin est ): 14.368 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.22 Octanol/air (Koa) model: 57.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.2476 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.143 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.13 Log Koc: 1.006 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 = 0.500 (BCF = 3.162) log Kow used: -1.92 (estimated) Volatilization from Water: Henry LC: 1.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.127E+014 hours (2.97E+013 days) Half-Life from Model Lake : 7.775E+015 hours (3.239E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.75e-009 2.06 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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