ChemSpider 2D Image | 2-[(1E)-1-(1-Allyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)propyl]hydrazinecarboxamide | C11H15N5O4

2-[(1E)-1-(1-Allyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)propyl]hydrazinecarboxamide

  • Molecular FormulaC11H15N5O4
  • Average mass281.268 Da
  • Monoisotopic mass281.112396 Da
  • ChemSpider ID4801388

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(1E)-1-(1-Allyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden)propyl]hydrazincarboxamid [German] [ACD/IUPAC Name]
2-[(1E)-1-(1-Allyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)propyl]hydrazinecarboxamide [ACD/IUPAC Name]
2-[(1E)-1-(1-Allyl-2,4,6-trioxotétrahydro-5(2H)-pyrimidinylidène)propyl]hydrazinecarboxamide [French] [ACD/IUPAC Name]
2-[(1E)-1-(1-Allyl-4-hydroxy-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)propyl]hydrazinecarboxamide
hydrazinecarboxamide, 2-[(1E)-1-[1,6-dihydro-4-hydroxy-2,6-dioxo-1-(2-propen-1-yl)-5(2H)-pyrimidinylidene]propyl]-
Hydrazinecarboxamide, 2-[(1E)-1-[tetrahydro-2,4,6-trioxo-1-(2-propen-1-yl)-5(2H)-pyrimidinylidene]propyl]- [ACD/Index Name]
[[(1E)-1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)propyl]amino]urea
2-{(1E)-1-[4-hydroxy-2,6-dioxo-1-(prop-2-en-1-yl)-1,6-dihydropyrimidin-5(2H)-ylidene]propyl}hydrazinecarboxamide
575467-19-5 [RN]

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

ZINC00531465 [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: 1.567
    Molar Refractivity: 68.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -0.67
    ACD/LogD (pH 5.5): -0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.42
    ACD/LogD (pH 7.4): -1.40
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.21
    Polar Surface Area: 134 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 209.0±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) =  -1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-014  (Modified Grain method)
    Subcooled liquid VP: 7.18E-012 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):  5.766e+005
       log Kow used: -1.83 (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:
       Hydrazines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.574E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.83  (KowWin est)
  Log Kaw used:  -24.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6136
   Biowin2 (Non-Linear Model)     :   0.2718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3798
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5879
 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):  9.57E-010 Pa (7.18E-012 mm Hg)
  Log Koa (Koawin est  ): 22.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E+003 
       Octanol/air (Koa) model:  6.38E+009 
   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 = 106.3157 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   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    :  82.32
      Log Koc:  1.915 

 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: -1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.064E+022  hours   (2.943E+021 days)
    Half-Life from Model Lake : 7.706E+023  hours   (3.211E+022 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       4.75e-014       2            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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