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1-[3-(Dimethylamino)propyl]-2-phenyl-5,6,7,8-tetrahydro-4(1H)-quinazolinethione
CN(C)CCCn1c2c(c(=S)nc1c3ccccc3)CCCC2
InChI=1S/C19H25N3S/c1-21(2)13-8-14-22-17-12-7-6-11-16(17)19(23)20-18(22)15-9-4-3-5-10-15/h3-5,9-10H,6-8,11-14H2,1-2H3
RGXIZYCMZRSMQS-UHFFFAOYSA-N
CSID:817352, http://www.chemspider.com/Chemical-Structure.817352.html (accessed 03:17, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.42 (Adapted Stein & Brown method) Melting Pt (deg C): 198.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-009 (Modified Grain method) Subcooled liquid VP: 1.61E-007 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): 1.451 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5893 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.157E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5145 Biowin2 (Non-Linear Model) : 0.1125 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2427 (months ) Biowin4 (Primary Survey Model) : 3.0921 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0779 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0590 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): 2.15E-005 Pa (1.61E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.14 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.835 Mackay model : 0.918 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.7302 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.552 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.182E+004 Log Koc: 4.714 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 = 2.695 (BCF = 495.5) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 7.16E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.48E+006 hours (6.168E+004 days) Half-Life from Model Lake : 1.615E+007 hours (6.729E+005 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.0119 0.851 1000 Water 10.2 1.44e+003 1000 Soil 81.7 2.88e+003 1000 Sediment 8.13 1.3e+004 0 Persistence Time: 2.22e+003 hr
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