ChemSpider 2D Image | 2-Hydroxy-5-{[(2H-1,2,3-triazol-4-ylsulfanyl)acetyl]amino}benzoic acid | C11H10N4O4S

2-Hydroxy-5-{[(2H-1,2,3-triazol-4-ylsulfanyl)acetyl]amino}benzoic acid

  • Molecular FormulaC11H10N4O4S
  • Average mass294.286 Da
  • Monoisotopic mass294.042267 Da
  • ChemSpider ID4993257

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Hydroxy-5-{[(2H-1,2,3-triazol-4-ylsulfanyl)acetyl]amino}benzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-5-{[(2H-1,2,3-triazol-4-ylsulfanyl)acetyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 2-hydroxy-5-{[2-(2H-1,2,3-triazol-4-ylsulfanyl)acétyl]amino}benzoïque [French] [ACD/IUPAC Name]
benzoic acid, 2-hydroxy-5-[[2-(1H-1,2,3-triazol-5-ylthio)acetyl]amino]-
Benzoic acid, 2-hydroxy-5-[[2-(2H-1,2,3-triazol-4-ylthio)acetyl]amino]- [ACD/Index Name]
2-hydroxy-5-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid
2-hydroxy-5-[[2-(2H-triazol-4-ylthio)acetyl]amino]benzoic acid
2-Hydroxy-5-[2-(3H-[1,2,3]triazol-4-ylsulfanyl)-acetylamino]-benzoic acid
2-hydroxy-5-{[(1H-1,2,3-triazol-5-ylsulfanyl)acetyl]amino}benzoic acid
2-hydroxy-5-{[(1H-1,2,3-triazol-5-ylthio)acetyl]amino}benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 12711452 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 689.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.1±3.0 kJ/mol
    Flash Point: 370.7±31.5 °C
    Index of Refraction: 1.731
    Molar Refractivity: 69.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): -1.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 154 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 114.3±5.0 dyne/cm
    Molar Volume: 174.8±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-014  (Modified Grain method)
    Subcooled liquid VP: 1.41E-011 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):  1217
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28827 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.470E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -18.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1103
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4868
   Biowin6 (MITI Non-Linear Model):   0.2243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2588
 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):  1.88E-009 Pa (1.41E-011 mm Hg)
  Log Koa (Koawin est  ): 19.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+003 
       Octanol/air (Koa) model:  1.01E+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 =  13.2240 E-12 cm3/molecule-sec
      Half-Life =     0.809 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  232.5
      Log Koc:  2.366 

 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: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+017  hours   (4.328E+015 days)
    Half-Life from Model Lake : 1.133E+018  hours   (4.721E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.3e-008        19.4         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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