Try beta.chemspider
- 4 of 4 defined stereocentres
1,4:3,6-Dianhydro-2-{[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]amino}-5-[(4-carboxybutanoyl)amino]-2,5-dideoxy-L-iditol
c1cc2c(cc1c3ccnc(n3)N[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5NC(=O)CCCC(=O)O)OCO2
InChI=1S/C22H24N4O7/c27-18(2-1-3-19(28)29)24-14-9-30-21-15(10-31-20(14)21)26-22-23-7-6-13(25-22)12-4-5-16-17(8-12)33-11-32-16/h4-8,14-15,20-21H,1-3,9-11H2,(H,24,27)(H,28,29)(H,23,25,26)/t14-,15-,20+,21+/m0/s1
FCAOWIOVCDBUDY-VUEDXXQZSA-N
CSID:10086554, http://www.chemspider.com/Chemical-Structure.10086554.html (accessed 04:09, May 10, 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) = -0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.74 (Adapted Stein & Brown method) Melting Pt (deg C): 291.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-015 (Modified Grain method) Subcooled liquid VP: 1.14E-012 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): 87.95 log Kow used: -0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.536E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.14 (KowWin est) Log Kaw used: -22.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8101 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3312 (weeks-months) Biowin4 (Primary Survey Model) : 3.6328 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1976 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3875 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): 1.52E-010 Pa (1.14E-012 mm Hg) Log Koa (Koawin est ): 22.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+004 Octanol/air (Koa) model: 2.69E+009 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 = 385.9908 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.952 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 Hrs 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 : 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: -0.14 (estimated) Volatilization from Water: Henry LC: 1.62E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.721E+020 hours (3.217E+019 days) Half-Life from Model Lake : 8.423E+021 hours (3.51E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.77e-011 0.496 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 979 hr
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