Try beta.chemspider
- 1 of 1 defined stereocentres
3-[(4-{[(2R)-Tetrahydro-2-furanylmethyl]amino}-2-quinazolinyl)amino]phenol
c1ccc2c(c1)c(nc(n2)Nc3cccc(c3)O)NC[C@H]4CCCO4
InChI=1S/C19H20N4O2/c24-14-6-3-5-13(11-14)21-19-22-17-9-2-1-8-16(17)18(23-19)20-12-15-7-4-10-25-15/h1-3,5-6,8-9,11,15,24H,4,7,10,12H2,(H2,20,21,22,23)/t15-/m1/s1
PEQMTEMWXRAERG-OAHLLOKOSA-N
CSID:835065, http://www.chemspider.com/Chemical-Structure.835065.html (accessed 03:14, Jul 3, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.50 (Adapted Stein & Brown method) Melting Pt (deg C): 216.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-011 (Modified Grain method) Subcooled liquid VP: 2.22E-009 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): 6.285 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28391 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.437E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -15.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1117 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2336 (months ) Biowin4 (Primary Survey Model) : 3.1756 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3515 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9541 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): 2.96E-007 Pa (2.22E-009 mm Hg) Log Koa (Koawin est ): 18.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.1 Octanol/air (Koa) model: 9.89E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 363.1160 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.208 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.048E+004 Log Koc: 4.020 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 = 2.073 (BCF = 118.3) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 2.42E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.437E+013 hours (1.849E+012 days) Half-Life from Model Lake : 4.841E+014 hours (2.017E+013 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 6.6e-008 0.707 1000 Water 9.03 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1 1.3e+004 0 Persistence Time: 2.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight