Try beta.chemspider
- Double-bond stereo
2-{[(2E)-3-Phenyl-2-propen-1-yl]sulfanyl}-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine
c1ccc(cc1)/C=C/CSc2nc(c3c4c(sc3n2)CCC4)N
InChI=1S/C18H17N3S2/c19-16-15-13-9-4-10-14(13)23-17(15)21-18(20-16)22-11-5-8-12-6-2-1-3-7-12/h1-3,5-8H,4,9-11H2,(H2,19,20,21)/b8-5+
MXLVSMOEHJVCAW-VMPITWQZSA-N
CSID:1296052, http://www.chemspider.com/Chemical-Structure.1296052.html (accessed 21:20, Jul 5, 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.50 (Adapted Stein & Brown method) Melting Pt (deg C): 218.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-010 (Modified Grain method) Subcooled liquid VP: 1.32E-008 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): 0.04261 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6686 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.195E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -9.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5896 Biowin2 (Non-Linear Model) : 0.3174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1863 (months ) Biowin4 (Primary Survey Model) : 3.1174 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4443 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1853 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): 1.76E-006 Pa (1.32E-008 mm Hg) Log Koa (Koawin est ): 16.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7 Octanol/air (Koa) model: 3.04E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 267.8932 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 275.4932 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.747 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.954 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.698E+005 Log Koc: 5.672 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 = 4.012 (BCF = 1.028e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 2.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.149E+008 hours (1.729E+007 days) Half-Life from Model Lake : 4.526E+009 hours (1.886E+008 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 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 0.000596 0.774 1000 Water 2.17 1.44e+003 1000 Soil 47.8 2.88e+003 1000 Sediment 50.1 1.3e+004 0 Persistence Time: 5.28e+003 hr
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