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- Double-bond stereo
4-{(E)-[(5,6-Dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazono]methyl}-N,N-dimethylaniline
n1c(c2c(nc1)sc(c2C)C)N/N=C/c3ccc(N(C)C)cc3
InChI=1S/C17H19N5S/c1-11-12(2)23-17-15(11)16(18-10-19-17)21-20-9-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,19,21)/b20-9+
NNHHHIIGUDJDOA-AWQFTUOYSA-N
CSID:7906242, http://www.chemspider.com/Chemical-Structure.7906242.html (accessed 05:39, Jun 1, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.91 (Adapted Stein & Brown method) Melting Pt (deg C): 196.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-009 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 10.52 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 78.385 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.254E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -11.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4967 Biowin2 (Non-Linear Model) : 0.0641 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0755 (months ) Biowin4 (Primary Survey Model) : 2.9532 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2258 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5855 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): 2.63E-005 Pa (1.97E-007 mm Hg) Log Koa (Koawin est ): 14.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.114 Octanol/air (Koa) model: 69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.805 Mackay model : 0.901 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 404.7416 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.027 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.853 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.259E+004 Log Koc: 4.513 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 = 1.930 (BCF = 85.18) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 2.29E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.612E+009 hours (1.922E+008 days) Half-Life from Model Lake : 5.031E+010 hours (2.096E+009 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 7.62e-006 0.634 1000 Water 9.36 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.658 1.3e+004 0 Persistence Time: 2.81e+003 hr
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