Try beta.chemspider
- Double-bond stereo
N,N-Dimethyl-4-{(E)-[(4-methyl-6-phenyl-2-pyrimidinyl)hydrazono]methyl}aniline
N(=C/c1ccc(N(C)C)cc1)\Nc2nc(cc(n2)C)c3ccccc3
InChI=1S/C20H21N5/c1-15-13-19(17-7-5-4-6-8-17)23-20(22-15)24-21-14-16-9-11-18(12-10-16)25(2)3/h4-14H,1-3H3,(H,22,23,24)/b21-14+
XHOPDVOOLPCDRX-KGENOOAVSA-N
CSID:7884066, http://www.chemspider.com/Chemical-Structure.7884066.html (accessed 12:56, May 11, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.93 (Adapted Stein & Brown method) Melting Pt (deg C): 201.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-009 (Modified Grain method) Subcooled liquid VP: 1.11E-007 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): 6.281 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.822 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.055E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -7.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5673 Biowin2 (Non-Linear Model) : 0.1759 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1591 (months ) Biowin4 (Primary Survey Model) : 3.0179 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2440 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4727 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): 1.48E-005 Pa (1.11E-007 mm Hg) Log Koa (Koawin est ): 11.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.203 Octanol/air (Koa) model: 0.0247 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.88 Mackay model : 0.942 Octanol/air (Koa) model: 0.664 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.6056 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.187E+005 Log Koc: 5.074 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 = 2.100 (BCF = 125.9) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 1.06E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.006E+006 hours (4.19E+004 days) Half-Life from Model Lake : 1.097E+007 hours (4.571E+005 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.0215 1.25 1000 Water 12 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 1.48 1.3e+004 0 Persistence Time: 1.97e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight