- 1 of 1 defined stereocentres
(2S)-3-(3,4-Dihydroxyphenyl)-2-hydrazino-2-methylpropanoic acid
C[C@](Cc1ccc(c(c1)O)O)(C(=O)O)NN
InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1
TZFNLOMSOLWIDK-JTQLQIEISA-N
CSID:31640, http://www.chemspider.com/Chemical-Structure.31640.html (accessed 12:23, Mar 3, 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) = -0.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.28 (Adapted Stein & Brown method) Melting Pt (deg C): 172.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-009 (Modified Grain method) MP (exp database): 208 deg C Subcooled liquid VP: 1.73E-007 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): 3.878e+005 log Kow used: -0.13 (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: Hydrazines-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.23E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.528E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.13 (KowWin est) Log Kaw used: -18.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8149 Biowin2 (Non-Linear Model) : 0.7522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8896 (weeks ) Biowin4 (Primary Survey Model) : 3.7643 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0127 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3624 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): 2.31E-005 Pa (1.73E-007 mm Hg) Log Koa (Koawin est ): 18.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.13 Octanol/air (Koa) model: 6.15E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.824 Mackay model : 0.912 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.1273 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.051 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 474 Log Koc: 2.676 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: -0.13 (estimated) Volatilization from Water: Henry LC: 7.23E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.218E+017 hours (5.075E+015 days) Half-Life from Model Lake : 1.329E+018 hours (5.536E+016 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 2.83e-012 2.1 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
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