ChemSpider 2D Image | 1-(2-Methoxyphenyl)-5-methyl-N-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxamide | C18H18N4O2

1-(2-Methoxyphenyl)-5-methyl-N-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC18H18N4O2
  • Average mass322.361 Da
  • Monoisotopic mass322.142975 Da
  • ChemSpider ID4966014

More details:

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

1-(2-Methoxyphenyl)-5-methyl-N-(3-methylphenyl)-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-5-methyl-N-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-5-méthyl-N-(3-méthylphényl)-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxamide, 1-(2-methoxyphenyl)-5-methyl-N-(3-methylphenyl)- [ACD/Index Name]
[1-(2-methoxyphenyl)-5-methyl(1,2,3-triazol-4-yl)]-N-(3-methylphenyl)carboxamide
1-(2-Methoxy-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid m-tolylamide
1-(2-methoxyphenyl)-5-methyl-N-(m-tolyl)-1H-1,2,3-triazole-4-carboxamide
871323-12-5 [RN]

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

BAS 12971247 [DBID]
ZINC04511595 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 92.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.58
ACD/KOC (pH 5.5): 732.62
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.56
ACD/KOC (pH 7.4): 732.44
Polar Surface Area: 69 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 262.9±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-011  (Modified Grain method)
    Subcooled liquid VP: 9.53E-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):  6.242
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.331 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.192E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -14.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0455
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2247  (months      )
   Biowin4 (Primary Survey Model) :   3.5281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2240
   Biowin6 (MITI Non-Linear Model):   0.0485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1403
 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):  1.27E-006 Pa (9.53E-009 mm Hg)
  Log Koa (Koawin est  ): 18.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36 
       Octanol/air (Koa) model:  3.37E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9786 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.477E+004
      Log Koc:  4.169 

 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 = 2.151 (BCF = 141.6)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+013  hours   (4.91E+011 days)
    Half-Life from Model Lake : 1.286E+014  hours   (5.357E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       5.79e-008       5.24         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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