Try beta.chemspider
- 1 of 1 defined stereocentres
7-Chloro-3-[(2R)-2-hydroxypropyl]-2-thioxo-2,3-dihydro-4(1H)-quinazolinone
C[C@H](Cn1c(=O)c2ccc(cc2[nH]c1=S)Cl)O
InChI=1S/C11H11ClN2O2S/c1-6(15)5-14-10(16)8-3-2-7(12)4-9(8)13-11(14)17/h2-4,6,15H,5H2,1H3,(H,13,17)/t6-/m1/s1
KASQBQLEEVMCNZ-ZCFIWIBFSA-N
CSID:1832657, http://www.chemspider.com/Chemical-Structure.1832657.html (accessed 21:58, Jun 15, 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) = 0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.68 (Adapted Stein & Brown method) Melting Pt (deg C): 199.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-011 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 3862 log Kow used: 0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 550.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.808E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.79 (KowWin est) Log Kaw used: -11.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0863 Biowin2 (Non-Linear Model) : 0.9784 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4793 (weeks-months) Biowin4 (Primary Survey Model) : 3.8968 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3399 Biowin6 (MITI Non-Linear Model): 0.0619 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6216 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): 1.8E-007 Pa (1.35E-009 mm Hg) Log Koa (Koawin est ): 12.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.7 Octanol/air (Koa) model: 1.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.8866 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.938 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.79 (estimated) Volatilization from Water: Henry LC: 3.34E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.884E+010 hours (1.202E+009 days) Half-Life from Model Lake : 3.147E+011 hours (1.311E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000384 1.84 1000 Water 42.6 900 1000 Soil 57.3 1.8e+003 1000 Sediment 0.0869 8.1e+003 0 Persistence Time: 1.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight