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ChemSpider 2D Image | [(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid | C10H10N4O2S

[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

  • Molecular FormulaC10H10N4O2S
  • Average mass250.277 Da
  • Monoisotopic mass250.052444 Da
  • ChemSpider ID845273

More details:

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

[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
[(4-Amino-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(4-Amino-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
[(4-Amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-acetic acid
114402-22-1 [RN]
2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Acetic acid, 2-[(4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio]- [ACD/Index Name]
Acide [(4-amino-5-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]acétique [French] [ACD/IUPAC Name]
(4-Amino-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)acetic acid
(4-Amino-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13704110 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 554.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 288.9±30.7 °C
    Index of Refraction: 1.731
    Molar Refractivity: 65.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): -1.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 119 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 71.2±7.0 dyne/cm
    Molar Volume: 162.7±7.0 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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-009  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  2.269e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6465e+005 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 :   3.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.824E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -14.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8292
   Biowin2 (Non-Linear Model)     :   0.8695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0327  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8771  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2392
   Biowin6 (MITI Non-Linear Model):   0.0735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7899
 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):  4.6E-005 Pa (3.45E-007 mm Hg)
  Log Koa (Koawin est  ): 15.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.702 
       Mackay model           :  0.839 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4712 E-12 cm3/molecule-sec
      Half-Life =     1.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1669
      Log Koc:  3.223 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.685E+013  hours   (1.119E+012 days)
    Half-Life from Model Lake : 2.929E+014  hours   (1.22E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.43e-009       27.1         1000       
   Water     37.5            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr

    Click to predict properties on the Chemicalize site


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