ChemSpider 2D Image | Dimethyl 5-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)isophthalate | C15H16N4O5S

Dimethyl 5-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)isophthalate

  • Molecular FormulaC15H16N4O5S
  • Average mass364.376 Da
  • Monoisotopic mass364.084137 Da
  • ChemSpider ID1659116

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl]amino]-, dimethyl ester [ACD/Index Name]
5-({2-[(4-Méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]acétyl}amino)isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)isophthalate [ACD/IUPAC Name]
Dimethyl-5-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)isophthalat [German] [ACD/IUPAC Name]
5-[2-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-isophthalic acid dimethyl ester
dimethyl 5-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzene-1,3-dicarboxylate
dimethyl 5-({[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)isophthalate

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

MLS000538005 [DBID]
SMR000144242 [DBID]
ZINC02866233 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 92.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.60
ACD/KOC (pH 5.5): 237.12
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.60
ACD/KOC (pH 7.4): 237.15
Polar Surface Area: 138 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 258.7±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-011  (Modified Grain method)
    Subcooled liquid VP: 9.31E-009 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):  424.7
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.376E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -15.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1326
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9854  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5257
   Biowin6 (MITI Non-Linear Model):   0.2232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0175
 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):  1.24E-006 Pa (9.31E-009 mm Hg)
  Log Koa (Koawin est  ): 17.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42 
       Octanol/air (Koa) model:  3.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2872 E-12 cm3/molecule-sec
      Half-Life =     1.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  582.9
      Log Koc:  2.766 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.289E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.755  days   
  Kb Half-Life at pH 7:     127.552  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.271 (BCF = 1.866)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.376E+014  hours   (1.407E+013 days)
    Half-Life from Model Lake : 3.683E+015  hours   (1.535E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       5.68e-009       35.2         1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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