Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-(1,3-Benzodioxol-5-yl)-3-[4-(2-methyl-2-propanyl)phenyl]-2,3-dihydro-4(1H)-quinazolinone
CC(C)(C)c1ccc(cc1)N2[C@@H](Nc3ccccc3C2=O)c4ccc5c(c4)OCO5
InChI=1S/C25H24N2O3/c1-25(2,3)17-9-11-18(12-10-17)27-23(16-8-13-21-22(14-16)30-15-29-21)26-20-7-5-4-6-19(20)24(27)28/h4-14,23,26H,15H2,1-3H3/t23-/m1/s1
LVTKKCGLRCIEDG-HSZRJFAPSA-N
CSID:855270, http://www.chemspider.com/Chemical-Structure.855270.html (accessed 16:56, Apr 26, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.12 (Adapted Stein & Brown method) Melting Pt (deg C): 242.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-012 (Modified Grain method) Subcooled liquid VP: 6.3E-010 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): 0.1194 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018802 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.94E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.227E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -10.695 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6132 Biowin2 (Non-Linear Model) : 0.7067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7966 (months ) Biowin4 (Primary Survey Model) : 3.3678 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0493 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3632 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): 8.4E-008 Pa (6.3E-010 mm Hg) Log Koa (Koawin est ): 15.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.7 Octanol/air (Koa) model: 1.76E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.5747 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.735 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.975E+004 Log Koc: 4.776 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 = 3.273 (BCF = 1874) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 4.94E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.372E+009 hours (9.882E+007 days) Half-Life from Model Lake : 2.587E+010 hours (1.078E+009 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.00359 1.47 1000 Water 5.79 1.44e+003 1000 Soil 69.3 2.88e+003 1000 Sediment 24.9 1.3e+004 0 Persistence Time: 3.47e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight