ChemSpider 2D Image | ethanediamide, N~1~-(2,4-dihydroxy-5-pyrimidinyl)-N~2~-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]- | C13H16N6O4

ethanediamide, N1-(2,4-dihydroxy-5-pyrimidinyl)-N2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-

  • Molecular FormulaC13H16N6O4
  • Average mass320.304 Da
  • Monoisotopic mass320.123291 Da
  • ChemSpider ID21359773

More details:

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

ethanediamide, N1-(2,4-dihydroxy-5-pyrimidinyl)-N2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-
Ethanediamide, N1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N2-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)- [ACD/Index Name]
N-[2-(3,5-Dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethandiamid [German] [ACD/IUPAC Name]
N-[2-(3,5-Dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethanediamide [ACD/IUPAC Name]
N-[2-(3,5-Diméthyl-1H-pyrazol-1-yl)éthyl]-N'-(2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)éthanediamide [French] [ACD/IUPAC Name]
1171155-30-8 [RN]
N-(2,4-dihydroxypyrimidin-5-yl)-N'-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]ethanediamide
N-(2,4-Dihydroxy-pyrimidin-5-yl)-N'-[2-(3,5-dimethyl-pyrazol-1-yl)-ethyl]-oxalamide
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N'-(2,4-dioxo-1H-pyrimidin-5-yl)oxamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.697
    Molar Refractivity: 79.6±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -1.71
    ACD/LogD (pH 5.5): -4.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 142 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 65.3±7.0 dyne/cm
    Molar Volume: 206.6±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-016  (Modified Grain method)
    Subcooled liquid VP: 3.13E-013 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):  356.7
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0802e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.956E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -23.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3563
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3460  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3391
   Biowin6 (MITI Non-Linear Model):   0.0946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0206
 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):  4.17E-011 Pa (3.13E-013 mm Hg)
  Log Koa (Koawin est  ): 23.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E+004 
       Octanol/air (Koa) model:  4.13E+010 
   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 = 211.9110 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  14.73
      Log Koc:  1.168 

 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: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.346E+021  hours   (2.228E+020 days)
    Half-Life from Model Lake : 5.832E+022  hours   (2.43E+021 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       1.4e-011        1.21         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 985 hr

    Click to predict properties on the Chemicalize site


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