ChemSpider 2D Image | N-{[5-(2,5-Dichlorophenyl)-2-furyl]methyl}-4H-1,2,4-triazol-4-amine | C13H10Cl2N4O

N-{[5-(2,5-Dichlorophenyl)-2-furyl]methyl}-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC13H10Cl2N4O
  • Average mass309.151 Da
  • Monoisotopic mass308.023163 Da
  • ChemSpider ID3914215

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

4H-1,2,4-Triazol-4-amine, N-[[5-(2,5-dichlorophenyl)-2-furanyl]methyl]- [ACD/Index Name]
N-{[5-(2,5-Dichlorophenyl)-2-furyl]methyl}-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
N-{[5-(2,5-Dichlorophényl)-2-furyl]méthyl}-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
N-{[5-(2,5-Dichlorphenyl)-2-furyl]methyl}-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
894760-77-1 [RN]
AC1NGN4Z
AGN-PC-0LG7JM
AKOS002619196
AN-465/43491685
ILUADUAAAWWCMK-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC07602162 [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: 460.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.0±31.5 °C
    Index of Refraction: 1.686
    Molar Refractivity: 78.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.60
    ACD/KOC (pH 5.5): 717.31
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.80
    ACD/KOC (pH 7.4): 719.41
    Polar Surface Area: 56 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 55.0±7.0 dyne/cm
    Molar Volume: 206.4±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) =  3.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  421.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  175.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.98E-008  (Modified Grain method)
        Subcooled liquid VP: 2.55E-006 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):  29.8
           log Kow used: 3.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  249.52 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.55E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.528E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.00  (KowWin est)
      Log Kaw used:  -9.198  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.198
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2355
       Biowin2 (Non-Linear Model)     :   0.0044
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1028  (months      )
       Biowin4 (Primary Survey Model) :   3.0710  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1934
       Biowin6 (MITI Non-Linear Model):   0.0022
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6438
     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):  0.00034 Pa (2.55E-006 mm Hg)
      Log Koa (Koawin est  ): 12.198
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00882 
           Octanol/air (Koa) model:  0.387 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.242 
           Mackay model           :  0.414 
           Octanol/air (Koa) model:  0.969 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  54.4615 E-12 cm3/molecule-sec
          Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.357 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.328 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.653E+005
          Log Koc:  5.668 
    
     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 = 1.609 (BCF = 40.68)
           log Kow used: 3.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.642E+007  hours   (2.767E+006 days)
        Half-Life from Model Lake : 7.245E+008  hours   (3.019E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.69  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.57  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       0.000112        4.71         1000       
       Water     10.7            1.44e+003    1000       
       Soil      89              2.88e+003    1000       
       Sediment  0.268           1.3e+004     0          
         Persistence Time: 2.68e+003 hr
    
    
    
    
                        

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