ChemSpider 2D Image | N-{2-[(2,6-Dichlorobenzyl)oxy]benzyl}-4H-1,2,4-triazol-4-amine | C16H14Cl2N4O

N-{2-[(2,6-Dichlorobenzyl)oxy]benzyl}-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC16H14Cl2N4O
  • Average mass349.215 Da
  • Monoisotopic mass348.054474 Da
  • ChemSpider ID597027

More details:

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

4H-1,2,4-Triazol-4-amine, N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]- [ACD/Index Name]
N-{2-[(2,6-Dichlorbenzyl)oxy]benzyl}-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
N-{2-[(2,6-Dichlorobenzyl)oxy]benzyl}-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
N-{2-[(2,6-Dichlorobenzyl)oxy]benzyl}-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
({2-[(2,6-dichlorophenyl)methoxy]phenyl}methyl)-1,2,4-triazol-4-ylamine
[2-(2,6-Dichloro-benzyloxy)-benzyl]-[1,2,4]triazol-4-yl-amine

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

A1870/0078647 [DBID]
AG-205/12075172 [DBID]
ZINC00052131 [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: 519.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.9±32.9 °C
Index of Refraction: 1.645
Molar Refractivity: 92.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 449.35
ACD/KOC (pH 5.5): 2753.37
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 450.99
ACD/KOC (pH 7.4): 2763.46
Polar Surface Area: 52 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 254.7±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-009  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  4.743
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.632E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -10.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3484
   Biowin2 (Non-Linear Model)     :   0.0234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9561  (months      )
   Biowin4 (Primary Survey Model) :   3.0903  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1566
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6640
 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):  6.29E-005 Pa (4.72E-007 mm Hg)
  Log Koa (Koawin est  ): 14.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0477 
       Octanol/air (Koa) model:  27.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.633 
       Mackay model           :  0.792 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8579 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.778E+005
      Log Koc:  5.831 

 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 = 2.114 (BCF = 129.9)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+009  hours   (4.724E+007 days)
    Half-Life from Model Lake : 1.237E+010  hours   (5.154E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       1.56e-005       6.13         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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