ChemSpider 2D Image | N~1~-({1-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl}methyl)-1-oxo-1,2-ethanediaminium | C21H22Cl2N6O3

N1-({1-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl}methyl)-1-oxo-1,2-ethanediaminium

  • Molecular FormulaC21H22Cl2N6O3
  • Average mass477.343 Da
  • Monoisotopic mass476.111938 Da
  • ChemSpider ID21235360

  • Charge - Charge

More details:

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

1H-1,2,4-Triazole-3-carboxamide, 5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-, conjugate diacid [ACD/Index Name]
N1-({1-[4-Chlor-2-(2-chlorbenzoyl)phenyl]-3-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl}methyl)-1-oxo-1,2-ethandiaminium [German] [ACD/IUPAC Name]
N1-({1-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-3-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl}methyl)-1-oxo-1,2-ethanediaminium [ACD/IUPAC Name]
N1-({1-[4-Chloro-2-(2-chlorobenzoyl)phényl]-3-(diméthylcarbamoyl)-1H-1,2,4-triazol-5-yl}méthyl)-1-oxo-1,2-éthanediaminium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 717.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 387.8±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.44
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.18
Polar Surface Area: 130 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-018  (Modified Grain method)
    Subcooled liquid VP: 2.31E-015 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):  22.08
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6523.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.385E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -25.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5272
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6833  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0578  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3599
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5594
 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):  3.08E-013 Pa (2.31E-015 mm Hg)
  Log Koa (Koawin est  ): 27.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E+006 
       Octanol/air (Koa) model:  6.76E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.4487 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.387E+004
      Log Koc:  4.378 

 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 = -0.036 (BCF = 0.9212)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.614E+024  hours   (6.724E+022 days)
    Half-Life from Model Lake :  1.76E+025  hours   (7.335E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       3e-012          3.49         1000       
   Water     24.7            4.32e+003    1000       
   Soil      75.2            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.88e+003 hr

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