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N-(Thieno[2,3-d]pyrimidin-4-yl)-1,2-ethanediamine
c1csc2c1c(ncn2)NCCN
InChI=1S/C8H10N4S/c9-2-3-10-7-6-1-4-13-8(6)12-5-11-7/h1,4-5H,2-3,9H2,(H,10,11,12)
ILOPDCTYPQCQEK-UHFFFAOYSA-N
CSID:11852616, http://www.chemspider.com/Chemical-Structure.11852616.html (accessed 02:20, Jul 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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.66 (Adapted Stein & Brown method) Melting Pt (deg C): 139.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.31E-006 (Modified Grain method) Subcooled liquid VP: 0.000134 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): 1.476e+005 log Kow used: 0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.612E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -12.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5751 Biowin2 (Non-Linear Model) : 0.3666 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6594 (weeks-months) Biowin4 (Primary Survey Model) : 3.5024 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1333 Biowin6 (MITI Non-Linear Model): 0.0331 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5012 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): 0.0179 Pa (0.000134 mm Hg) Log Koa (Koawin est ): 12.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000168 Octanol/air (Koa) model: 1.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00603 Mackay model : 0.0133 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.3681 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 662.3 Log Koc: 2.821 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 = 0.500 (BCF = 3.162) log Kow used: 0.60 (estimated) Volatilization from Water: Henry LC: 1.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.976E+010 hours (2.073E+009 days) Half-Life from Model Lake : 5.428E+011 hours (2.262E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.24e-007 1.06 1000 Water 43.9 900 1000 Soil 56 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.01e+003 hr
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