- 4 of 4 defined stereocentres
2-Deoxy-2-({[5-(dimethylamino)-1-naphthyl]sulfonyl}amino)-D-galactose
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
InChI=1S/C18H24N2O7S/c1-20(2)14-7-3-6-12-11(14)5-4-8-16(12)28(26,27)19-13(9-21)17(24)18(25)15(23)10-22/h3-9,13,15,17-19,22-25H,10H2,1-2H3/t13-,15+,17+,18-/m0/s1
UKYKHRZSLYGUSM-NZPGVSJUSA-N
CSID:113196, http://www.chemspider.com/Chemical-Structure.113196.html (accessed 21:08, Dec 3, 2023)
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) = -1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.39 (Adapted Stein & Brown method) Melting Pt (deg C): 273.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-018 (Modified Grain method) Subcooled liquid VP: 8.64E-016 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): 4.038e+004 log Kow used: -1.40 (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: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.150E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.40 (KowWin est) Log Kaw used: -17.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.821 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2655 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6951 (weeks-months) Biowin4 (Primary Survey Model) : 3.6791 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3530 Biowin6 (MITI Non-Linear Model): 0.0647 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9543 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): 1.15E-013 Pa (8.64E-016 mm Hg) Log Koa (Koawin est ): 15.821 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6E+007 Octanol/air (Koa) model: 1.63E+003 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 = 179.0365 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.717 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 : 124.7 Log Koc: 2.096 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: -1.40 (estimated) Volatilization from Water: Henry LC: 1.47E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.089E+015 hours (3.37E+014 days) Half-Life from Model Lake : 8.824E+016 hours (3.677E+015 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 0.00393 1.43 1000 Water 46.7 900 1000 Soil 53.2 1.8e+003 1000 Sediment 0.0896 8.1e+003 0 Persistence Time: 952 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight