3,5b-Dimethyl-5a,9,9a,9b-tetrahydro-5H-furo[2'',3'':7',8']chromeno[3',4':3,4]cyclobuta[1,2-d]pyrimidine-5,6,8(5bH,7H)-trione
Cc1coc2c1c3c(cc2)C4C(C(=O)O3)C5(C4NC(=O)NC5=O)C
InChI=1S/C17H14N2O5/c1-6-5-23-8-4-3-7-10-11(14(20)24-12(7)9(6)8)17(2)13(10)18-16(22)19-15(17)21/h3-5,10-11,13H,1-2H3,(H2,18,19,21,22)
OSHACCFKKXSZHP-UHFFFAOYSA-N
CSID:2340248, http://www.chemspider.com/Chemical-Structure.2340248.html (accessed 16:22, Mar 28, 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) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.45 (Adapted Stein & Brown method) Melting Pt (deg C): 267.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-014 (Modified Grain method) Subcooled liquid VP: 2.74E-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): 3693 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.77845 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.022E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -12.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6918 Biowin2 (Non-Linear Model) : 0.8683 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2565 (weeks-months) Biowin4 (Primary Survey Model) : 3.3154 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2344 Biowin6 (MITI Non-Linear Model): 0.0336 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0664 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): 3.65E-009 Pa (2.74E-011 mm Hg) Log Koa (Koawin est ): 13.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 821 Octanol/air (Koa) model: 4.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.1088 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.135 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 : 3401 Log Koc: 3.532 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: 0.43 (estimated) Volatilization from Water: Henry LC: 3.74E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.828E+011 hours (1.178E+010 days) Half-Life from Model Lake : 3.085E+012 hours (1.285E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00302 2.27 1000 Water 44.8 900 1000 Soil 55.1 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 985 hr
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