ChemSpider 2D Image | N-Methyl-N-{4-[2-(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)hydrazino]phenyl}acetamide | C13H13N5O4

N-Methyl-N-{4-[2-(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)hydrazino]phenyl}acetamide

  • Molecular FormulaC13H13N5O4
  • Average mass303.273 Da
  • Monoisotopic mass303.096741 Da
  • ChemSpider ID4743293

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

Acetamide, N-methyl-N-[4-[2-(tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene)hydrazinyl]phenyl]- [ACD/Index Name]
N-Methyl-N-{4-[2-(2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden)hydrazino]phenyl}acetamid [German] [ACD/IUPAC Name]
N-Methyl-N-{4-[2-(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)hydrazino]phenyl}acetamide [ACD/IUPAC Name]
N-Méthyl-N-{4-[2-(2,4,6-trioxotétrahydro-5(2H)-pyrimidinylidène)hydrazino]phényl}acétamide [French] [ACD/IUPAC Name]
N-Methyl-N-{4-[2-(2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)hydrazino]phenyl}acetamide
acetamide, N-methyl-N-[4-[2-(tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene)hydrazino]phenyl]-
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD01011565
N-methyl-N-(4-{[(2,4,6-trioxo(1,3-dihydropyrimidin-5-ylidene))azamethyl]amino}phenyl)acetamide
N-methyl-N-(4-{2-[2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]hydrazino}phenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04179726 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.683
Molar Refractivity: 76.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.46
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.56
ACD/LogD (pH 7.4): -2.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 62.4±7.0 dyne/cm
Molar Volume: 201.9±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) =  -0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-016  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  8.197e+004
       log Kow used: -0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.235E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.99  (KowWin est)
  Log Kaw used:  -18.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8133
   Biowin2 (Non-Linear Model)     :   0.8011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0298
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2727
 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):  6.71E-011 Pa (5.03E-013 mm Hg)
  Log Koa (Koawin est  ): 17.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E+004 
       Octanol/air (Koa) model:  1.63E+005 
   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 =  24.9748 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.139 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    :  497.5
      Log Koc:  2.697 

 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: -0.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.712E+017  hours   (1.13E+016 days)
    Half-Life from Model Lake : 2.958E+018  hours   (1.233E+017 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       2.08e-007       10.3         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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