Try beta.chemspider
- Double-bond stereo
[(4Z)-4-{[(2,2-Difluoroethyl)amino]methylene}-6-methyl-5-oxo-4,5-dihydro-3-pyridinyl]methyl dihydrogen phosphate
CC1=NC=C(/C(=C/NCC(F)F)/C1=O)COP(=O)(O)O
InChI=1S/C10H13F2N2O5P/c1-6-10(15)8(3-13-4-9(11)12)7(2-14-6)5-19-20(16,17)18/h2-3,9,13H,4-5H2,1H3,(H2,16,17,18)/b8-3-
CDOMETHBSKZEGF-BAQGIRSFSA-N
CSID:10015463, http://www.chemspider.com/Chemical-Structure.10015463.html (accessed 06:46, May 12, 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) = 0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.58 (Adapted Stein & Brown method) Melting Pt (deg C): 88.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-010 (Modified Grain method) Subcooled liquid VP: 7.86E-010 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): 5240 log Kow used: 0.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72809 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.13E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.488E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.36 (KowWin est) Log Kaw used: -15.678 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7605 Biowin2 (Non-Linear Model) : 0.3232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5156 (weeks-months) Biowin4 (Primary Survey Model) : 3.4213 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0360 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2810 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): 1.05E-007 Pa (7.86E-010 mm Hg) Log Koa (Koawin est ): 16.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.6 Octanol/air (Koa) model: 2.68E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.3477 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.218 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6599 Log Koc: 3.819 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: 0.36 (estimated) Volatilization from Water: Henry LC: 5.13E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.01E+014 hours (8.375E+012 days) Half-Life from Model Lake : 2.193E+015 hours (9.137E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.78e-008 1.66 1000 Water 44.9 900 1000 Soil 55 1.8e+003 1000 Sediment 0.0882 8.1e+003 0 Persistence Time: 993 hr
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