- Double-bond stereo
- 3 of 3 defined stereocentres
(1S,3R,4R,5E)-1,3,4-Trihydroxy-5-(hydroxyimino)cyclohexanecarboxylic acid
C1[C@H]([C@@H](/C(=N/O)/C[C@]1(C(=O)O)O)O)O
InChI=1S/C7H11NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h4-5,9-10,13-14H,1-2H2,(H,11,12)/b8-3+/t4-,5-,7+/m1/s1
WASIBXJFRXJWAR-GKQOBJDDSA-N
CSID:7858895, http://www.chemspider.com/Chemical-Structure.7858895.html (accessed 18:16, Apr 18, 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) = -3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.17 (Adapted Stein & Brown method) Melting Pt (deg C): 175.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-010 (Modified Grain method) Subcooled liquid VP: 4.49E-009 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): 1e+006 log Kow used: -3.77 (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: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.321E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.77 (KowWin est) Log Kaw used: -12.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.522 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8561 Biowin2 (Non-Linear Model) : 0.7774 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2182 (weeks ) Biowin4 (Primary Survey Model) : 4.0428 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7372 Biowin6 (MITI Non-Linear Model): 0.5887 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7930 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.99E-007 Pa (4.49E-009 mm Hg) Log Koa (Koawin est ): 8.522 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.01 Octanol/air (Koa) model: 8.17E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.00649 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.2162 E-12 cm3/molecule-sec Half-Life = 0.354 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.248 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (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: -3.77 (estimated) Volatilization from Water: Henry LC: 1.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.709E+010 hours (2.795E+009 days) Half-Life from Model Lake : 7.319E+011 hours (3.05E+010 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 7.01e-005 8.5 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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