Try beta.chemspider
N,N-Dimethyl-3-[(2-phenyl-5,6,7,8-tetrahydro-4-quinazolinyl)sulfanyl]-1-propanamine
CN(C)CCCSc1c2c(nc(n1)c3ccccc3)CCCC2
InChI=1S/C19H25N3S/c1-22(2)13-8-14-23-19-16-11-6-7-12-17(16)20-18(21-19)15-9-4-3-5-10-15/h3-5,9-10H,6-8,11-14H2,1-2H3
XGCIMJYYDLENBR-UHFFFAOYSA-N
CSID:1433494, http://www.chemspider.com/Chemical-Structure.1433494.html (accessed 03:45, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.97 (Adapted Stein & Brown method) Melting Pt (deg C): 189.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.76E-009 (Modified Grain method) Subcooled liquid VP: 4.65E-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): 5.492 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.807 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.873E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -8.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6238 Biowin2 (Non-Linear Model) : 0.2867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0930 (months ) Biowin4 (Primary Survey Model) : 2.9551 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2288 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0625 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): 6.2E-005 Pa (4.65E-007 mm Hg) Log Koa (Koawin est ): 12.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0484 Octanol/air (Koa) model: 2.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.636 Mackay model : 0.795 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.8970 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.212 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.823E+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 = 3.083 (BCF = 1210) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 2.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.045E+006 hours (2.102E+005 days) Half-Life from Model Lake : 5.504E+007 hours (2.293E+006 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.00271 2.42 1000 Water 6.65 1.44e+003 1000 Soil 76.7 2.88e+003 1000 Sediment 16.7 1.3e+004 0 Persistence Time: 3.3e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight