ChemSpider 2D Image | ethanediamide, N~1~-(2,4-dihydroxy-5-pyrimidinyl)-N~2~-[3-(4-methyl-1-piperazinyl)propyl]- | C14H22N6O4

ethanediamide, N1-(2,4-dihydroxy-5-pyrimidinyl)-N2-[3-(4-methyl-1-piperazinyl)propyl]-

  • Molecular FormulaC14H22N6O4
  • Average mass338.362 Da
  • Monoisotopic mass338.170258 Da
  • ChemSpider ID21367515

More details:

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

ethanediamide, N1-(2,4-dihydroxy-5-pyrimidinyl)-N2-[3-(4-methyl-1-piperazinyl)propyl]-
Ethanediamide, N1-[3-(4-methyl-1-piperazinyl)propyl]-N2-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)- [ACD/Index Name]
N-(2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N'-[3-(4-methyl-1-piperazinyl)propyl]ethandiamid [German] [ACD/IUPAC Name]
N-(2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N'-[3-(4-methyl-1-piperazinyl)propyl]ethanediamide [ACD/IUPAC Name]
N-(2,4-Dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-N'-[3-(4-méthyl-1-pipérazinyl)propyl]éthanediamide [French] [ACD/IUPAC Name]
1010917-08-4 [RN]
N-(2,4-dihydroxypyrimidin-5-yl)-N'-[3-(4-methylpiperazin-1-yl)propyl]ethanediamide
N-(2,4-Dihydroxy-pyrimidin-5-yl)-N'-[3-(4-methyl-piperazin-1-yl)-propyl]-oxalamide
N'-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]oxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.619
    Molar Refractivity: 86.3±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: -3.19
    ACD/LogD (pH 5.5): -4.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 131 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 71.9±3.0 dyne/cm
    Molar Volume: 245.9±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) =  -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-016  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  6296
       log Kow used: -1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.618E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (KowWin est)
  Log Kaw used:  -26.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8279
   Biowin2 (Non-Linear Model)     :   0.7227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9462  (months      )
   Biowin4 (Primary Survey Model) :   3.2738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1533
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8650
 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):  3.68E-011 Pa (2.76E-013 mm Hg)
  Log Koa (Koawin est  ): 25.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E+004 
       Octanol/air (Koa) model:  7.26E+012 
   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 = 200.9729 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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    :  50.29
      Log Koc:  1.701 

 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: -1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.753E+025  hours   (1.564E+024 days)
    Half-Life from Model Lake : 4.094E+026  hours   (1.706E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.97e-015       1.28         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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