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Search term: 2084616 (Found by CSID)
ChemSpider 2D Image | N5-(2-chloro-6-phenoxybenzyl)-1H-1,2,4-triazole-3,5-diamine | C15H14ClN5O

N5-(2-chloro-6-phenoxybenzyl)-1H-1,2,4-triazole-3,5-diamine

  • Molecular FormulaC15H14ClN5O
  • Average mass315.758 Da
  • Monoisotopic mass315.088684 Da
  • ChemSpider ID2084616

More details:

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

1H-1,2,4-Triazole-3,5-diamine, N3-[(2-chloro-6-phenoxyphenyl)methyl]- [ACD/Index Name]
N3-(2-Chlor-6-phenoxybenzyl)-1H-1,2,4-triazol-3,5-diamin [German] [ACD/IUPAC Name]
N3-(2-Chloro-6-phenoxybenzyl)-1H-1,2,4-triazole-3,5-diamine [ACD/IUPAC Name]
N3-(2-Chloro-6-phénoxybenzyl)-1H-1,2,4-triazole-3,5-diamine [French] [ACD/IUPAC Name]
N5-(2-chloro-6-phenoxybenzyl)-1H-1,2,4-triazole-3,5-diamine
N5-(2-chloro-6-phenyloxybenzyl)-1H-1,2,4-triazole-3,5-diamine

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

Maybridge3_001294 [DBID]
ZINC00142806 [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: 543.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.6±32.9 °C
Index of Refraction: 1.720
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 276.83
ACD/KOC (pH 5.5): 1793.03
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 369.42
ACD/KOC (pH 7.4): 2392.81
Polar Surface Area: 89 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 72.3±3.0 dyne/cm
Molar Volume: 219.2±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-010  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  99.61
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  280.92 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.966E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -13.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2073
   Biowin2 (Non-Linear Model)     :   0.0371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9888  (months      )
   Biowin4 (Primary Survey Model) :   3.0921  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3312
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4964
 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):  2.41E-006 Pa (1.81E-008 mm Hg)
  Log Koa (Koawin est  ): 15.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  2.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7305 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.016E+004
      Log Koc:  4.779 

 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 = 1.102 (BCF = 12.64)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.899E+012  hours   (7.91E+010 days)
    Half-Life from Model Lake : 2.071E+013  hours   (8.63E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       2.37e-007       15.3         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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