ChemSpider 2D Image | MFCD04013491 | C17H16F2N4O2S

MFCD04013491

  • Molecular FormulaC17H16F2N4O2S
  • Average mass378.396 Da
  • Monoisotopic mass378.096191 Da
  • ChemSpider ID1444734

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

3-((2,6-DIFLUOROBENZYL)THIO)-5-(3,4-DIMETHOXYPHENYL)-4H-1,2,4-TRIAZOL-4-YLAMINE
3-[(2,6-Difluorbenzyl)sulfanyl]-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3-[(2,6-Difluorobenzyl)sulfanyl]-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-[(2,6-Difluorobenzyl)sulfanyl]-5-(3,4-diméthoxyphényl)-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, 3-[[(2,6-difluorophenyl)methyl]thio]-5-(3,4-dimethoxyphenyl)- [ACD/Index Name]
676643-35-9 [RN]
MFCD04013491
3-((2,6-Difluorobenzyl)thio)-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-4-amine
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
3-[(2,6-difluorophenyl)methylthio]-5-(3,4-dimethoxyphenyl)-1,2,4-triazole-4-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02233697 [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: 561.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.1±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 95.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 121.47
    ACD/KOC (pH 5.5): 1080.60
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 121.48
    ACD/KOC (pH 7.4): 1080.67
    Polar Surface Area: 100 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 269.2±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-010  (Modified Grain method)
    Subcooled liquid VP: 2.77E-008 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):  11.84
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.182E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -13.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7888
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4328  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0061
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4531
 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):  3.69E-006 Pa (2.77E-008 mm Hg)
  Log Koa (Koawin est  ): 16.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  3.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0864 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.018E+006
      Log Koc:  6.008 

 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 = 1.596 (BCF = 39.41)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.363E+011  hours   (2.651E+010 days)
    Half-Life from Model Lake : 6.941E+012  hours   (2.892E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       1.74e-007       5.69         1000       
   Water     6.98            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.187           3.89e+004    0          
     Persistence Time: 6.43e+003 hr

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