Try beta.chemspider
- 4 of 4 defined stereocentres
1,4:3,6-Dianhydro-2-[(3-carboxypropanoyl)amino]-2,5-dideoxy-5-{5-[3-(dimethylamino)phenoxy]-1H-tetrazol-1-yl}-L-iditol
CN(C)c1cccc(c1)Oc2nnnn2[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)CCC(=O)O
InChI=1S/C19H24N6O6/c1-24(2)11-4-3-5-12(8-11)31-19-21-22-23-25(19)14-10-30-17-13(9-29-18(14)17)20-15(26)6-7-16(27)28/h3-5,8,13-14,17-18H,6-7,9-10H2,1-2H3,(H,20,26)(H,27,28)/t13-,14-,17+,18+/m0/s1
DQXQLATVVBXBPZ-LBTBCDHLSA-N
CSID:10054000, http://www.chemspider.com/Chemical-Structure.10054000.html (accessed 01:57, May 22, 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) = -0.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.13 (Adapted Stein & Brown method) Melting Pt (deg C): 276.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-014 (Modified Grain method) Subcooled liquid VP: 8.32E-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): 170.6 log Kow used: -0.30 (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: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.703E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.30 (KowWin est) Log Kaw used: -23.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0564 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2237 (months ) Biowin4 (Primary Survey Model) : 3.5845 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0685 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5275 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): 1.11E-009 Pa (8.32E-012 mm Hg) Log Koa (Koawin est ): 23.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7E+003 Octanol/air (Koa) model: 2.57E+010 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 = 263.0398 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.277 Min 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 : 47.01 Log Koc: 1.672 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: -0.30 (estimated) Volatilization from Water: Henry LC: 1.17E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.041E+022 hours (4.336E+020 days) Half-Life from Model Lake : 1.135E+023 hours (4.73E+021 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 2.84e-013 0.976 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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