Try beta.chemspider
4-Hydrazino-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
Cc1ccc(cc1)c2csc3c2c(ncn3)NN
InChI=1S/C13H12N4S/c1-8-2-4-9(5-3-8)10-6-18-13-11(10)12(17-14)15-7-16-13/h2-7H,14H2,1H3,(H,15,16,17)
AYKDFJSSVGWNPY-UHFFFAOYSA-N
CSID:642897, http://www.chemspider.com/Chemical-Structure.642897.html (accessed 13:33, May 4, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.28 (Adapted Stein & Brown method) Melting Pt (deg C): 182.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-008 (Modified Grain method) Subcooled liquid VP: 1.07E-006 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): 53.34 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94097 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.537E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -12.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6802 Biowin2 (Non-Linear Model) : 0.4865 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5579 (weeks-months) Biowin4 (Primary Survey Model) : 3.4094 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3326 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1083 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): 0.000143 Pa (1.07E-006 mm Hg) Log Koa (Koawin est ): 15.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.021 Octanol/air (Koa) model: 356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.432 Mackay model : 0.627 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.2884 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.154E+004 Log Koc: 4.333 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 = 1.655 (BCF = 45.17) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 1.94E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.832E+010 hours (2.013E+009 days) Half-Life from Model Lake : 5.271E+011 hours (2.196E+010 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 2.98e-007 1.26 1000 Water 12.6 900 1000 Soil 87 1.8e+003 1000 Sediment 0.329 8.1e+003 0 Persistence Time: 1.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight