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1-[2-(Dimethylamino)ethyl]-3-(2-phenylethyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
CN(C)CCn1c2c(c3c(s2)CCCCC3)c(=O)n(c1=O)CCc4ccccc4
InChI=1S/C23H29N3O2S/c1-24(2)15-16-26-22-20(18-11-7-4-8-12-19(18)29-22)21(27)25(23(26)28)14-13-17-9-5-3-6-10-17/h3,5-6,9-10H,4,7-8,11-16H2,1-2H3
BRJDKJWQJQJTKZ-UHFFFAOYSA-N
CSID:1531710, http://www.chemspider.com/Chemical-Structure.1531710.html (accessed 00:21, Apr 27, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.43 (Adapted Stein & Brown method) Melting Pt (deg C): 257.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-013 (Modified Grain method) Subcooled liquid VP: 9.71E-011 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): 0.1408 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18187 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.088E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -11.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6384 Biowin2 (Non-Linear Model) : 0.1783 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8323 (months ) Biowin4 (Primary Survey Model) : 2.7652 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5148 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3043 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): 1.29E-008 Pa (9.71E-011 mm Hg) Log Koa (Koawin est ): 16.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 232 Octanol/air (Koa) model: 5.06E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 269.6407 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.561 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.787E+004 Log Koc: 4.578 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 = 3.146 (BCF = 1400) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 1.16E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.024E+010 hours (4.266E+008 days) Half-Life from Model Lake : 1.117E+011 hours (4.654E+009 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.00531 0.952 1000 Water 6.92 1.44e+003 1000 Soil 72.4 2.88e+003 1000 Sediment 20.7 1.3e+004 0 Persistence Time: 3.02e+003 hr
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