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1-Pentyl-2-phenyl-5,6,7,8-tetrahydro-4(1H)-quinazolinethione
CCCCCn1c2c(c(=S)nc1c3ccccc3)CCCC2
InChI=1S/C19H24N2S/c1-2-3-9-14-21-17-13-8-7-12-16(17)19(22)20-18(21)15-10-5-4-6-11-15/h4-6,10-11H,2-3,7-9,12-14H2,1H3
WVYQNIPSHQDBRA-UHFFFAOYSA-N
CSID:1287353, http://www.chemspider.com/Chemical-Structure.1287353.html (accessed 04:44, May 16, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.15 (Adapted Stein & Brown method) Melting Pt (deg C): 193.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-009 (Modified Grain method) Subcooled liquid VP: 3.08E-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): 0.05417 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022623 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.023E-008 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) : 0.8353 Biowin2 (Non-Linear Model) : 0.9015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8290 (weeks ) Biowin4 (Primary Survey Model) : 3.6709 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1006 Biowin6 (MITI Non-Linear Model): 0.0388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1963 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): 4.11E-005 Pa (3.08E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0731 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.725 Mackay model : 0.854 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.2457 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.821 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): 0.79 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.904E+004 Log Koc: 4.898 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 = 4.063 (BCF = 1.155e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 4.02E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.573E+004 hours (1072 days) Half-Life from Model Lake : 2.808E+005 hours (1.17E+004 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 0.0489 1.14 1000 Water 6.34 360 1000 Soil 35 720 1000 Sediment 58.6 3.24e+003 0 Persistence Time: 1.04e+003 hr
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