Try beta.chemspider
- 1 of 1 defined stereocentres
11-Isobutyl-2-methyl-3-[(2S)-tetrahydro-2-furanylmethyl]-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
O=C1c3c4nc5c(nc4n(c3/N=C(\N1C[C@H]2OCCC2)C)CC(C)C)cccc5
InChI=1S/C22H25N5O2/c1-13(2)11-27-20-18(19-21(27)25-17-9-5-4-8-16(17)24-19)22(28)26(14(3)23-20)12-15-7-6-10-29-15/h4-5,8-9,13,15H,6-7,10-12H2,1-3H3/t15-/m0/s1
PKKBHNVEGNAQRH-HNNXBMFYSA-N
CSID:5526692, http://www.chemspider.com/Chemical-Structure.5526692.html (accessed 22:36, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.45 (Adapted Stein & Brown method) Melting Pt (deg C): 249.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.8E-013 (Modified Grain method) Subcooled liquid VP: 2.68E-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): 0.21 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 195.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.02E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.404E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -16.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4240 Biowin2 (Non-Linear Model) : 0.0360 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2712 (weeks-months) Biowin4 (Primary Survey Model) : 3.4786 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1705 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0439 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-008 Pa (2.68E-010 mm Hg) Log Koa (Koawin est ): 20.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 84 Octanol/air (Koa) model: 3.73E+007 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 = 63.7725 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.013 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 : 2.529E+004 Log Koc: 4.403 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 = 2.101 (BCF = 126.2) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 7.02E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.65E+015 hours (6.876E+013 days) Half-Life from Model Lake : 1.8E+016 hours (7.501E+014 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 2.88e-008 4.02 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.15 8.1e+003 0 Persistence Time: 1.85e+003 hr
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