ChemSpider 2D Image | N-{2-[(2,4-Dichlorobenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine | C16H14Cl2N4O

N-{2-[(2,4-Dichlorobenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine

  • Molecular FormulaC16H14Cl2N4O
  • Average mass349.215 Da
  • Monoisotopic mass348.054474 Da
  • ChemSpider ID779428

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

4H-1,2,4-Triazol-3-amine, N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]- [ACD/Index Name]
N-{2-[(2,4-Dichlorbenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amin [German] [ACD/IUPAC Name]
N-{2-[(2,4-Dichlorobenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine [ACD/IUPAC Name]
N-{2-[(2,4-Dichlorobenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine [French] [ACD/IUPAC Name]
[2-(2,4-Dichloro-benzyloxy)-benzyl]-(4H-[1,2,4]triazol-3-yl)-amine
496807-60-4 [RN]
AC1LHQPX
AGN-PC-0JXO8J
AN-465/14013031
CBKinase1_003175
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00467235 [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: 544.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.1±32.9 °C
    Index of Refraction: 1.681
    Molar Refractivity: 91.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1640.88
    ACD/KOC (pH 5.5): 6891.57
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1702.22
    ACD/KOC (pH 7.4): 7149.20
    Polar Surface Area: 63 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 243.0±3.0 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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-010  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  0.793
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -10.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1146
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8212  (months      )
   Biowin4 (Primary Survey Model) :   2.9820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3226
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8464
 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):  4.92E-006 Pa (3.69E-008 mm Hg)
  Log Koa (Koawin est  ): 15.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9456 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.11E+005
      Log Koc:  5.045 

 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 = 2.814 (BCF = 651.8)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.359E+009  hours   (1.816E+008 days)
    Half-Life from Model Lake : 4.755E+010  hours   (1.981E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       3.75e-005       5.84         1000       
   Water     7.54            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  8.55            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

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