Try beta.chemspider
4-Hydrazino-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
Cc1nc(c2c3c(sc2n1)CCCC3)NN
InChI=1S/C11H14N4S/c1-6-13-10(15-12)9-7-4-2-3-5-8(7)16-11(9)14-6/h2-5,12H2,1H3,(H,13,14,15)
IAVYMPZJWVYGJY-UHFFFAOYSA-N
CSID:609587, http://www.chemspider.com/Chemical-Structure.609587.html (accessed 19:02, May 13, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.86 (Adapted Stein & Brown method) Melting Pt (deg C): 161.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.48E-007 (Modified Grain method) Subcooled liquid VP: 1.39E-005 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): 47.55 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2309e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.553E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -11.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8000 Biowin2 (Non-Linear Model) : 0.8042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4568 (weeks-months) Biowin4 (Primary Survey Model) : 3.3041 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3884 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0193 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): 0.00185 Pa (1.39E-005 mm Hg) Log Koa (Koawin est ): 14.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00162 Octanol/air (Koa) model: 45.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0552 Mackay model : 0.115 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.2597 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6333 Log Koc: 3.802 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 = 1.809 (BCF = 64.44) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 2.39E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.75E+009 hours (1.562E+008 days) Half-Life from Model Lake : 4.091E+010 hours (1.705E+009 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 1.93e-006 1.25 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.497 8.1e+003 0 Persistence Time: 1.82e+003 hr
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