ChemSpider 2D Image | N-(4-{3-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1H-1,2,4-triazol-5-yl}phenyl)propanamide | C17H19N7O

N-(4-{3-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1H-1,2,4-triazol-5-yl}phenyl)propanamide

  • Molecular FormulaC17H19N7O
  • Average mass337.379 Da
  • Monoisotopic mass337.165100 Da
  • ChemSpider ID4997362

More details:

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

N-(4-{3-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1H-1,2,4-triazol-5-yl}phenyl)propanamid [German] [ACD/IUPAC Name]
N-(4-{3-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1H-1,2,4-triazol-5-yl}phenyl)propanamide [ACD/IUPAC Name]
N-(4-{3-[(4,6-Diméthyl-2-pyrimidinyl)amino]-1H-1,2,4-triazol-5-yl}phényl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[4-[3-[(4,6-dimethyl-2-pyrimidinyl)amino]-1H-1,2,4-triazol-5-yl]phenyl]- [ACD/Index Name]
886181-92-6 [RN]
N-(4-{3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl}phenyl)propanamide
N-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide

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

ASN 13558640 [DBID]
ZINC04975220 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.676
    Molar Refractivity: 95.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.83
    ACD/KOC (pH 5.5): 404.64
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.20
    ACD/KOC (pH 7.4): 396.39
    Polar Surface Area: 108 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 67.7±3.0 dyne/cm
    Molar Volume: 254.1±3.0 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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-013  (Modified Grain method)
    Subcooled liquid VP: 6.76E-011 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):  19.97
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  388.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.046E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -14.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6727
   Biowin2 (Non-Linear Model)     :   0.5390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1147  (months      )
   Biowin4 (Primary Survey Model) :   3.3210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1488
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2839
 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):  9.01E-009 Pa (6.76E-011 mm Hg)
  Log Koa (Koawin est  ): 17.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  333 
       Octanol/air (Koa) model:  7.55E+004 
   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 = 128.2902 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.000 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    :  2.926E+004
      Log Koc:  4.466 

 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 = 1.615 (BCF = 41.21)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.321E+013  hours   (5.505E+011 days)
    Half-Life from Model Lake : 1.441E+014  hours   (6.005E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       9.7e-006        2            1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.273           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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