Found 72 results

Search term: MF = 'C_{19}H_{14}Cl_{2}N_{4}S'
ChemSpider 2D Image | 3-(2,4-Dichlorophenyl)-5-[(1-naphthylmethyl)sulfanyl]-4H-1,2,4-triazol-4-amine | C19H14Cl2N4S

3-(2,4-Dichlorophenyl)-5-[(1-naphthylmethyl)sulfanyl]-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC19H14Cl2N4S
  • Average mass401.312 Da
  • Monoisotopic mass400.031616 Da
  • ChemSpider ID1502169

More details:

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

3-(2,4-Dichlorophenyl)-5-[(1-naphthylmethyl)sulfanyl]-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-(2,4-Dichlorophényl)-5-[(1-naphtylméthyl)sulfanyl]-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
3-(2,4-Dichlorphenyl)-5-[(1-naphthylmethyl)sulfanyl]-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, 3-(2,4-dichlorophenyl)-5-[(1-naphthalenylmethyl)thio]- [ACD/Index Name]
3-(2,4-dichlorophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine
3-(2,4-dichlorophenyl)-5-(naphthylmethylthio)-1,2,4-triazole-4-ylamine
3-(2,4-dichlorophenyl)-5-[(1-naphthylmethyl)thio]-4H-1,2,4-triazol-4-amine
3-(2,4-dichlorophenyl)-5-[(naphthalen-1-ylmethyl)sulfanyl]-4H-1,2,4-triazol-4-amine
674812-94-3 [RN]
MFCD04010467

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

ZINC02359017 [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: 640.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 341.3±34.3 °C
    Index of Refraction: 1.724
    Molar Refractivity: 108.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.31
    ACD/LogD (pH 5.5): 5.58
    ACD/BCF (pH 5.5): 10198.70
    ACD/KOC (pH 5.5): 25757.57
    ACD/LogD (pH 7.4): 5.58
    ACD/BCF (pH 7.4): 10198.79
    ACD/KOC (pH 7.4): 25757.80
    Polar Surface Area: 82 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 57.8±7.0 dyne/cm
    Molar Volume: 274.4±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-012  (Modified Grain method)
    Subcooled liquid VP: 5.57E-010 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):  0.07343
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -12.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1916
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8991  (months      )
   Biowin4 (Primary Survey Model) :   2.9381  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4429
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9301
 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):  7.43E-008 Pa (5.57E-010 mm Hg)
  Log Koa (Koawin est  ): 17.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.4 
       Octanol/air (Koa) model:  7.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7473 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.185E+007
      Log Koc:  7.340 

 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 = 3.458 (BCF = 2873)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.835E+010  hours   (2.431E+009 days)
    Half-Life from Model Lake : 6.366E+011  hours   (2.652E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.000173        4.16         1000       
   Water     4.47            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  31.5            1.3e+004     0          
     Persistence Time: 4.1e+003 hr

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