ChemSpider 2D Image | Methyl 4-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}benzoate | C11H12N4O2S

Methyl 4-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}benzoate

  • Molecular FormulaC11H12N4O2S
  • Average mass264.304 Da
  • Monoisotopic mass264.068085 Da
  • ChemSpider ID639559

More details:

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

4-{[(3-Amino-1H-1,2,4-triazol-5-yl)sulfanyl]méthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(5-amino-1H-1,2,4-triazol-3-yl)thio]methyl]-, methyl ester [ACD/Index Name]
benzoic acid, 4-[[(5-amino-4H-1,2,4-triazol-3-yl)thio]methyl]-, methyl ester
Methyl 4-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}benzoate [ACD/IUPAC Name]
methyl 4-{[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate
Methyl 4-{[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate
Methyl-4-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}benzoat [German] [ACD/IUPAC Name]
4-(5-Amino-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-benzoic acid methyl ester
methyl 4-(((5-amino-4H-1,2,4-triazol-3-yl)thio)methyl)benzoate
methyl 4-[(5-amino-4H-1,2,4-triazol-3-ylthio)methyl]benzoate
More...

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

ZINC00145996 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 529.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.7±32.9 °C
Index of Refraction: 1.660
Molar Refractivity: 68.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.36
ACD/KOC (pH 5.5): 210.19
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.42
ACD/KOC (pH 7.4): 211.15
Polar Surface Area: 119 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 80.2±5.0 dyne/cm
Molar Volume: 185.2±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-009  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  251.9
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -12.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5621
   Biowin2 (Non-Linear Model)     :   0.8066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6204  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0895
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2615
 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):  5.45E-005 Pa (4.09E-007 mm Hg)
  Log Koa (Koawin est  ): 14.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.055 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.815 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1594 E-12 cm3/molecule-sec
      Half-Life =     1.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1432
      Log Koc:  3.156 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.886E-002  L/mol-sec
  Kb Half-Life at pH 8:     136.296  days   
  Kb Half-Life at pH 7:       3.732  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.007 (BCF = 10.15)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.162E+011  hours   (4.842E+009 days)
    Half-Life from Model Lake : 1.268E+012  hours   (5.283E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       2.75e-007       28           1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr

Click to predict properties on the Chemicalize site


Advertisement