Try beta.chemspider
- Double-bond stereo
Diethyl {(E)-1-(4-hydroxy-3,5-dimethylphenyl)-2-[(6-methyl-3-pyridinyl)amino]vinyl}phosphonate
O=P(OCC)(OCC)C(=C\Nc1cnc(cc1)C)\c2cc(c(O)c(c2)C)C
InChI=1S/C20H27N2O4P/c1-6-25-27(24,26-7-2)19(13-22-18-9-8-16(5)21-12-18)17-10-14(3)20(23)15(4)11-17/h8-13,22-23H,6-7H2,1-5H3/b19-13+
ISOGVJFTOSQNLD-CPNJWEJPSA-N
CSID:8397471, http://www.chemspider.com/Chemical-Structure.8397471.html (accessed 12:56, May 22, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-009 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 24.64 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 223.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.150E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -15.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4532 Biowin2 (Non-Linear Model) : 0.0311 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8191 (months ) Biowin4 (Primary Survey Model) : 2.9914 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3050 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4931 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): 1.68E-006 Pa (1.26E-008 mm Hg) Log Koa (Koawin est ): 18.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79 Octanol/air (Koa) model: 2.12E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.8403 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.169 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4478 Log Koc: 3.651 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 = 1.765 (BCF = 58.17) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 4.48E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.582E+014 hours (1.076E+013 days) Half-Life from Model Lake : 2.817E+015 hours (1.174E+014 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 1.55e-009 1.98 1000 Water 9.93 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.403 1.3e+004 0 Persistence Time: 2.75e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight