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Search term: SPEYYRPBQHDCAS-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 5-Amino-1-(2-methylphenyl)-N-phenyl-1H-1,2,3-triazole-4-carboxamide | C16H15N5O

5-Amino-1-(2-methylphenyl)-N-phenyl-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC16H15N5O
  • Average mass293.323 Da
  • Monoisotopic mass293.127655 Da
  • ChemSpider ID20524146

More details:






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

1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-(2-methylphenyl)-N-phenyl- [ACD/Index Name]
5-Amino-1-(2-methylphenyl)-N-phenyl-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Amino-1-(2-methylphenyl)-N-phenyl-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
5-Amino-1-(2-méthylphényl)-N-phényl-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
[5-amino-1-(2-methylphenyl)(1,2,3-triazol-4-yl)]-N-benzamide
5-amino-1-(2-methylphenyl)-N-phenyltriazole-4-carboxamide
5-Amino-1-o-tolyl-1H-[1,2,3]triazole-4-carboxylic acid phenylamide
5-amino-N-phenyl-1-(o-tolyl)-1H-1,2,3-triazole-4-carboxamide
950240-47-8 [RN]
MFCD09876284

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: 1.682
Molar Refractivity: 84.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.46
ACD/KOC (pH 5.5): 280.57
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.42
ACD/KOC (pH 7.4): 279.86
Polar Surface Area: 86 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 222.8±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-011  (Modified Grain method)
    Subcooled liquid VP: 6.2E-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):  106.9
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.636E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -16.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7671
   Biowin2 (Non-Linear Model)     :   0.8812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0762
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0221
 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):  8.27E-007 Pa (6.2E-009 mm Hg)
  Log Koa (Koawin est  ): 19.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63 
       Octanol/air (Koa) model:  3.59E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8049 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.075E+004
      Log Koc:  4.317 

 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 = 1.192 (BCF = 15.57)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.076E+015  hours   (8.65E+013 days)
    Half-Life from Model Lake : 2.265E+016  hours   (9.437E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       8.57e-010       15.3         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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