Try beta.chemspider
- 4 of 4 defined stereocentres
(2S,4R,5aS,9cS)-5a-Hydroxy-2-methyl-4-(4-oxo-3(4H)-quinazolinyl)-4,5,5a,9c-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione
C[C@H]1C(=O)N2c3ccccc3[C@@]4([C@H]2N1C(=O)[C@@H](C4)n5cnc6ccccc6c5=O)O
InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(30)10-17(20(29)25(12)21(22)26)24-11-23-15-8-4-2-6-13(15)19(24)28/h2-9,11-12,17,21,30H,10H2,1H3/t12-,17+,21-,22-/m0/s1
GEURDGODABUDHB-TYTLQBBQSA-N
CSID:17253564, http://www.chemspider.com/Chemical-Structure.17253564.html (accessed 16:53, 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) = -1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.97 (Adapted Stein & Brown method) Melting Pt (deg C): 286.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-018 (Modified Grain method) Subcooled liquid VP: 1.96E-015 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): 2730 log Kow used: -1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.24E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.752E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.49 (KowWin est) Log Kaw used: -16.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0025 Biowin2 (Non-Linear Model) : 0.9745 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9351 (months ) Biowin4 (Primary Survey Model) : 3.7300 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0981 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0070 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): 2.61E-013 Pa (1.96E-015 mm Hg) Log Koa (Koawin est ): 14.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+007 Octanol/air (Koa) model: 210 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.3954 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.057 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 360.6 Log Koc: 2.557 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: -1.49 (estimated) Volatilization from Water: Henry LC: 9.24E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.271E+015 hours (5.296E+013 days) Half-Life from Model Lake : 1.387E+016 hours (5.778E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.00938 2.11 1000 Water 49.9 1.44e+003 1000 Soil 50 2.88e+003 1000 Sediment 0.097 1.3e+004 0 Persistence Time: 1.12e+003 hr
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