- 3 of 3 defined stereocentres
Methyl (2Z,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[(2-nitrophenyl)hydrazono]hexanoate
COC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])/[C@H]([C@@H]([C@@H](CO)O)O)O
InChI=1S/C13H17N3O8/c1-24-13(21)10(12(20)11(19)9(18)6-17)15-14-7-4-2-3-5-8(7)16(22)23/h2-5,9,11-12,14,17-20H,6H2,1H3/t9-,11-,12-/m1/s1
AWZZFVOYACHGNR-YUSALJHKSA-N
CSID:17982995, http://www.chemspider.com/Chemical-Structure.17982995.html (accessed 13:55, Mar 29, 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) = -1.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.47 (Adapted Stein & Brown method) Melting Pt (deg C): 224.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-014 (Modified Grain method) Subcooled liquid VP: 2.57E-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): 1.987e+004 log Kow used: -1.00 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.206E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.00 (KowWin est) Log Kaw used: -14.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0882 Biowin2 (Non-Linear Model) : 0.9849 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0510 (weeks ) Biowin4 (Primary Survey Model) : 3.9908 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4222 Biowin6 (MITI Non-Linear Model): 0.0632 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3921 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): 3.43E-010 Pa (2.57E-012 mm Hg) Log Koa (Koawin est ): 13.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.75E+003 Octanol/air (Koa) model: 5.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.9476 E-12 cm3/molecule-sec Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.135 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.00 (estimated) Volatilization from Water: Henry LC: 1.16E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.352E+012 hours (3.897E+011 days) Half-Life from Model Lake : 1.02E+014 hours (4.251E+012 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 0.0014 6.27 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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