ChemSpider 2D Image | Methyl N-[(4-methylphenyl)sulfonyl]-N-4H-1,2,4-triazol-4-ylglycinate | C12H14N4O4S

Methyl N-[(4-methylphenyl)sulfonyl]-N-4H-1,2,4-triazol-4-ylglycinate

  • Molecular FormulaC12H14N4O4S
  • Average mass310.329 Da
  • Monoisotopic mass310.073578 Da
  • ChemSpider ID802224

More details:






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

[(Toluene-4-sulfonyl)-[1,2,4]triazol-4-yl-amino]-acetic acid methyl ester
Glycine, N-[(4-methylphenyl)sulfonyl]-N-4H-1,2,4-triazol-4-yl-, methyl ester [ACD/Index Name]
Methyl N-[(4-methylphenyl)sulfonyl]-N-4H-1,2,4-triazol-4-ylglycinate [ACD/IUPAC Name]
Methyl-N-[(4-methylphenyl)sulfonyl]-N-4H-1,2,4-triazol-4-ylglycinat [German] [ACD/IUPAC Name]
N-[(4-Méthylphényl)sulfonyl]-N-4H-1,2,4-triazol-4-ylglycinate de méthyle [French] [ACD/IUPAC Name]
2-[tosyl(1,2,4-triazol-4-yl)amino]acetic acid methyl ester
337350-83-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
methyl 2-(4-methyl-N-(4H-1,2,4-triazol-4-yl)phenylsulfonamido)acetate
methyl 2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)amino]acetate

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

BAS 01258392 [DBID]
MLS000052573 [DBID]
SMR000082082 [DBID]
ZINC00506138 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 488.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 249.0±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 78.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.26
ACD/KOC (pH 5.5): 62.42
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.26
ACD/KOC (pH 7.4): 62.43
Polar Surface Area: 103 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 222.2±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-008  (Modified Grain method)
    Subcooled liquid VP: 9.58E-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):  3897
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4968 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.211E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -8.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8287
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2732
   Biowin6 (MITI Non-Linear Model):   0.0752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0100
 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):  0.000128 Pa (9.58E-007 mm Hg)
  Log Koa (Koawin est  ): 9.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.000665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.459 
       Mackay model           :  0.653 
       Octanol/air (Koa) model:  0.0505 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2346 E-12 cm3/molecule-sec
      Half-Life =     2.526 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3795
      Log Koc:  3.579 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.532E+007  hours   (1.472E+006 days)
    Half-Life from Model Lake : 3.853E+008  hours   (1.606E+007 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       0.000854        60.6         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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