Try beta.chemspider
- 5 of 5 defined stereocentres
4-[Bis(2-chloroethyl)amino]phenyl beta-D-glucopyranosiduronic acid
c1cc(ccc1N(CCCl)CCCl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C16H21Cl2NO7/c17-5-7-19(8-6-18)9-1-3-10(4-2-9)25-16-13(22)11(20)12(21)14(26-16)15(23)24/h1-4,11-14,16,20-22H,5-8H2,(H,23,24)/t11-,12-,13+,14-,16+/m0/s1
FKAKYXAWOQIXGQ-JHZZJYKESA-N
CSID:142243, http://www.chemspider.com/Chemical-Structure.142243.html (accessed 18:41, Apr 25, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.41 (Adapted Stein & Brown method) Melting Pt (deg C): 252.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.92E-017 (Modified Grain method) Subcooled liquid VP: 2.94E-014 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): 476.7 log Kow used: 1.33 (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 : 4.34E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.123E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -18.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4576 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4691 (weeks-months) Biowin4 (Primary Survey Model) : 3.6079 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5630 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1572 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): 3.92E-012 Pa (2.94E-014 mm Hg) Log Koa (Koawin est ): 20.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65E+005 Octanol/air (Koa) model: 2.96E+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 = 185.3063 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.693 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 : 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: 1.33 (estimated) Volatilization from Water: Henry LC: 4.34E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.732E+017 hours (1.139E+016 days) Half-Life from Model Lake : 2.981E+018 hours (1.242E+017 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 2.7e-006 1.39 1000 Water 36 900 1000 Soil 63.9 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.13e+003 hr
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