ChemSpider 2D Image | N-[4-Cyano-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]propanamide | C13H14N6O

N-[4-Cyano-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]propanamide

  • Molecular FormulaC13H14N6O
  • Average mass270.290 Da
  • Monoisotopic mass270.122894 Da
  • ChemSpider ID4975379

More details:

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

N-[4-Cyan-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]propanamid [German] [ACD/IUPAC Name]
N-[4-Cyano-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]propanamide [ACD/IUPAC Name]
N-[4-Cyano-1-(4,6-diméthyl-2-pyrimidinyl)-1H-pyrazol-5-yl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[4-cyano-1-(4,6-dimethyl-2-pyrimidinyl)-1H-pyrazol-5-yl]- [ACD/Index Name]
891445-95-7 [RN]
N-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)-1H-pyrazol-5-yl]propanamide
N-[4-Cyano-2-(4,6-dimethyl-pyrimidin-2-yl)-2H-pyrazol-3-yl]-propionamide
N-[4-cyano-2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]propanamide

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

ZINC06747020 [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: 1.657
    Molar Refractivity: 75.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.89
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.35
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.35
    Polar Surface Area: 96 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 206.0±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-010  (Modified Grain method)
    Subcooled liquid VP: 6.29E-008 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):  524.2
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.177E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -17.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2454
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2555
   Biowin6 (MITI Non-Linear Model):   0.0545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7198
 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):  8.39E-006 Pa (6.29E-008 mm Hg)
  Log Koa (Koawin est  ): 17.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  4.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9744 E-12 cm3/molecule-sec
      Half-Life =     1.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.73
      Log Koc:  1.458 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.404E+015  hours   (3.085E+014 days)
    Half-Life from Model Lake : 8.078E+016  hours   (3.366E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.64e-011       43           1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr

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