ChemSpider 2D Image | MFCD04023080 | C14H18N4O2S

MFCD04023080

  • Molecular FormulaC14H18N4O2S
  • Average mass306.383 Da
  • Monoisotopic mass306.115051 Da
  • ChemSpider ID815692

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

(4-Amino-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid isopropyl ester
{[4-Amino-5-(4-méthylphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétate d'isopropyle [French] [ACD/IUPAC Name]
573972-00-6 [RN]
Acetic acid, 2-[[4-amino-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 1-methylethyl ester [ACD/Index Name]
ISOPROPYL ((4-AMINO-5-(4-METHYLPHENYL)-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETATE
Isopropyl {[4-amino-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate [ACD/IUPAC Name]
Isopropyl-{[4-amino-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetat [German] [ACD/IUPAC Name]
MFCD04023080
AC1LIRD6
AGN-PC-0JYA30
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000558019 [DBID]
SMR000148735 [DBID]
ZINC00530702 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 494.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 253.1±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 83.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 58.06
    ACD/KOC (pH 5.5): 637.06
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 58.07
    ACD/KOC (pH 7.4): 637.13
    Polar Surface Area: 108 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 233.7±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-009  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  142
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1618.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.490E-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:  -12.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8305
   Biowin2 (Non-Linear Model)     :   0.9649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5875  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2183
   Biowin6 (MITI Non-Linear Model):   0.0620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0446
 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):  6.21E-005 Pa (4.66E-007 mm Hg)
  Log Koa (Koawin est  ): 14.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0483 
       Octanol/air (Koa) model:  46.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.636 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0854 E-12 cm3/molecule-sec
      Half-Life =     1.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.124E+004
      Log Koc:  4.615 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.193E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.725  days   
  Kb Half-Life at pH 7:      67.248  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.013 (BCF = 10.3)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.767E+010  hours   (1.986E+009 days)
    Half-Life from Model Lake :   5.2E+011  hours   (2.167E+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       6.54e-007       25.5         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


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