ChemSpider 2D Image | N-(3-Chlorophenyl)-1-(4-chlorophenyl)-5-isopropyl-1H-1,2,3-triazole-4-carboxamide | C18H16Cl2N4O

N-(3-Chlorophenyl)-1-(4-chlorophenyl)-5-isopropyl-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC18H16Cl2N4O
  • Average mass375.252 Da
  • Monoisotopic mass374.070129 Da
  • ChemSpider ID17585454

More details:

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

1H-1,2,3-Triazole-4-carboxamide, N-(3-chlorophenyl)-1-(4-chlorophenyl)-5-(1-methylethyl)- [ACD/Index Name]
N-(3-Chlorophenyl)-1-(4-chlorophenyl)-5-isopropyl-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-1-(4-chlorophényl)-5-isopropyl-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
N-(3-Chlorphenyl)-1-(4-chlorphenyl)-5-isopropyl-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
1-(4-Chloro-phenyl)-5-isopropyl-1H-[1,2,3]triazole-4-carboxylic acid (3-chloro-phenyl)-amide
941256-12-8 [RN]
MFCD11075918
N-(3-chlorophenyl)-1-(4-chlorophenyl)-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
N-(3-chlorophenyl)-1-(4-chlorophenyl)-5-propan-2-yltriazole-4-carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 100.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1959.95
ACD/KOC (pH 5.5): 7910.13
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1956.37
ACD/KOC (pH 7.4): 7895.67
Polar Surface Area: 60 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 275.9±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-011  (Modified Grain method)
    Subcooled liquid VP: 3.24E-009 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):  0.1367
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.405E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -13.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4689
   Biowin2 (Non-Linear Model)     :   0.0438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8276  (months      )
   Biowin4 (Primary Survey Model) :   3.1125  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2085
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5403
 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):  4.32E-007 Pa (3.24E-009 mm Hg)
  Log Koa (Koawin est  ): 18.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94 
       Octanol/air (Koa) model:  8.47E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0981 E-12 cm3/molecule-sec
      Half-Life =     0.884 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.004E+005
      Log Koc:  5.002 

 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 = 3.360 (BCF = 2289)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.592E+011  hours   (3.58E+010 days)
    Half-Life from Model Lake : 9.373E+012  hours   (3.906E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       1.93e-006       21.2         1000       
   Water     5.03            1.44e+003    1000       
   Soil      67.7            2.88e+003    1000       
   Sediment  27.3            1.3e+004     0          
     Persistence Time: 3.88e+003 hr

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