- 1 of 1 defined stereocentres
3-{5-[(4S)-2-Amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-4-pyrimidinyl]-3-thienyl}benzonitrile
C[C@]1(CC(=O)N(C(=N)N1)C)C2=CC(=CS2)C3=CC=CC(=C3)C#N
InChI=1S/C17H16N4OS/c1-17(8-15(22)21(2)16(19)20-17)14-7-13(10-23-14)12-5-3-4-11(6-12)9-18/h3-7,10H,8H2,1-2H3,(H2,19,20)/t17-/m0/s1
MLNWGLXMDFUREO-KRWDZBQOSA-N
CSID:9805952, http://www.chemspider.com/Chemical-Structure.9805952.html (accessed 11:44, Apr 20, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.77 (Adapted Stein & Brown method) Melting Pt (deg C): 225.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-011 (Modified Grain method) Subcooled liquid VP: 5.41E-009 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): 10.41 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 117.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.96E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.570E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -15.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.666 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9263 Biowin2 (Non-Linear Model) : 0.9823 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1336 (months ) Biowin4 (Primary Survey Model) : 3.3665 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0828 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9178 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): 7.21E-007 Pa (5.41E-009 mm Hg) Log Koa (Koawin est ): 18.666 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.16 Octanol/air (Koa) model: 1.14E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.9039 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.978 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.363E+004 Log Koc: 4.527 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 = 1.701 (BCF = 50.23) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 6.96E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.515E+014 hours (6.313E+012 days) Half-Life from Model Lake : 1.653E+015 hours (6.887E+013 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 8.53e-009 3.96 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.341 1.3e+004 0 Persistence Time: 2.73e+003 hr
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