Found 1 result

Search term: TUKAMECIODVSQC-UHFFFAOYSA-N (Found by synonym)

ChemSpider 2D Image | N-(3,4-Dimethoxyphenyl)-5-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide | C18H18N4O3

N-(3,4-Dimethoxyphenyl)-5-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC18H18N4O3
  • Average mass338.361 Da
  • Monoisotopic mass338.137878 Da
  • ChemSpider ID5522049

More details:






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

1H-1,2,3-Triazole-4-carboxamide, N-(3,4-dimethoxyphenyl)-5-methyl-1-phenyl- [ACD/Index Name]
N-(3,4-Dimethoxyphenyl)-5-methyl-1-phenyl-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxyphenyl)-5-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
N-(3,4-Diméthoxyphényl)-5-méthyl-1-phényl-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
5-Methyl-1-phenyl-1H-[1,2,3]triazole-4-carboxylic acid (3,4-dimethoxy-phenyl)-amide
895643-48-8 [RN]
AC1OHEAP
AGN-PC-0LXCRM
AKOS001887529
Benzoic acid, 4-(aminomethyl)- (9CI)
More...

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

AP-501/43363243 [DBID]
ZINC04316290 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 94.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.91
ACD/KOC (pH 5.5): 347.62
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.84
ACD/KOC (pH 7.4): 346.70
Polar Surface Area: 78 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 269.4±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-011  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  34.64
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.139E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -15.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2432
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2281  (months      )
   Biowin4 (Primary Survey Model) :   3.6556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3306
   Biowin6 (MITI Non-Linear Model):   0.0829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4519
 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):  6.27E-007 Pa (4.7E-009 mm Hg)
  Log Koa (Koawin est  ): 18.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79 
       Octanol/air (Koa) model:  6.59E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.7339 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6492
      Log Koc:  3.812 

 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 = 1.394 (BCF = 24.78)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.253E+014  hours   (9.388E+012 days)
    Half-Life from Model Lake : 2.458E+015  hours   (1.024E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       7.32e-009       2.07         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement