Try beta.chemspider
- 1 of 1 defined stereocentres
(4S)-2-(1,3-Benzoxazol-2-ylamino)-7,7-dimethyl-4-phenyl-4,6,7,8-tetrahydro-5(1H)-quinazolinone
O=C5\C2=C(\N\C(=N/[C@H]2c1ccccc1)Nc3nc4ccccc4o3)CC(C)(C)C5
InChI=1S/C23H22N4O2/c1-23(2)12-16-19(17(28)13-23)20(14-8-4-3-5-9-14)26-21(24-16)27-22-25-15-10-6-7-11-18(15)29-22/h3-11,20H,12-13H2,1-2H3,(H2,24,25,26,27)/t20-/m0/s1
LILDHWLKMFJNRO-FQEVSTJZSA-N
CSID:5505549, http://www.chemspider.com/Chemical-Structure.5505549.html (accessed 12:45, Apr 30, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.82 (Adapted Stein & Brown method) Melting Pt (deg C): 267.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.88E-014 (Modified Grain method) Subcooled liquid VP: 2.68E-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): 5.941 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5336 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.033E-015 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) : 0.2808 Biowin2 (Non-Linear Model) : 0.0085 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9976 (months ) Biowin4 (Primary Survey Model) : 3.0110 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3054 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1746 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): 3.57E-009 Pa (2.68E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 840 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 328.2095 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.464 Min 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.742E+006 Log Koc: 6.438 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 = 1.821 (BCF = 66.2) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 5.03E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.287E+011 hours (9.529E+009 days) Half-Life from Model Lake : 2.495E+012 hours (1.04E+011 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.00141 0.646 1000 Water 10.1 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.488 1.3e+004 0 Persistence Time: 2.63e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight