N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-amine
Cc1nc(c2c3c(sc2n1)CCCC3)NCCc4ccc(c(c4)OC)OC
InChI=1S/C21H25N3O2S/c1-13-23-20(19-15-6-4-5-7-18(15)27-21(19)24-13)22-11-10-14-8-9-16(25-2)17(12-14)26-3/h8-9,12H,4-7,10-11H2,1-3H3,(H,22,23,24)
BPOZXJJERGVQBT-UHFFFAOYSA-N
CSID:892844, http://www.chemspider.com/Chemical-Structure.892844.html (accessed 18:42, Apr 19, 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) = 5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.76 (Adapted Stein & Brown method) Melting Pt (deg C): 219.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.71E-011 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 0.03328 log Kow used: 5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.8447 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.70E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.472E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.93 (KowWin est) Log Kaw used: -11.716 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.646 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8137 Biowin2 (Non-Linear Model) : 0.9213 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8011 (months ) Biowin4 (Primary Survey Model) : 3.0662 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2073 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4823 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): 1.55E-006 Pa (1.16E-008 mm Hg) Log Koa (Koawin est ): 17.646 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94 Octanol/air (Koa) model: 1.09E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 264.9728 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.064 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.826E+005 Log Koc: 5.261 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 = 3.867 (BCF = 7368) log Kow used: 5.93 (estimated) Volatilization from Water: Henry LC: 4.7E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.44E+010 hours (1.016E+009 days) Half-Life from Model Lake : 2.661E+011 hours (1.109E+010 days) Removal In Wastewater Treatment: Total removal: 91.83 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.06 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 1.4e-005 0.969 1000 Water 2.57 1.44e+003 1000 Soil 51.5 2.88e+003 1000 Sediment 45.9 1.3e+004 0 Persistence Time: 5.11e+003 hr
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