ChemSpider 2D Image | N'-[(Z)-{1-[2-(1-Cyclohexen-1-yl)ethyl]-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene}methyl]isonicotinohydrazide | C19H21N5O4

N'-[(Z)-{1-[2-(1-Cyclohexen-1-yl)ethyl]-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene}methyl]isonicotinohydrazide

  • Molecular FormulaC19H21N5O4
  • Average mass383.401 Da
  • Monoisotopic mass383.159363 Da
  • ChemSpider ID4623390
  • Double-bond stereo - Double-bond stereo


More details:






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

4-pyridinecarboxylic acid, 2-[(Z)-[1-[2-(1-cyclohexen-1-yl)ethyl]-1,6-dihydro-2-hydroxy-4,6-dioxo-5(4H)-pyrimidinylidene]methyl]hydrazide
4-Pyridinecarboxylic acid, 2-[(Z)-[1-[2-(1-cyclohexen-1-yl)ethyl]tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene]methyl]hydrazide [ACD/Index Name]
N'-[(Z)-{1-[2-(1-Cyclohexen-1-yl)ethyl]-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden}methyl]isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(Z)-{1-[2-(1-Cyclohexen-1-yl)ethyl]-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene}methyl]isonicotinohydrazide [ACD/IUPAC Name]
N'-[(Z)-{1-[2-(1-Cyclohexén-1-yl)éthyl]-2,4,6-trioxotétrahydro-5(2H)-pyrimidinylidène}méthyl]isonicotinohydrazide [French] [ACD/IUPAC Name]
N'-[(Z)-{1-[2-(Cyclohex-1-en-1-yl)ethyl]-2-hydroxy-4,6-dioxo-1,6-dihydropyrimidin-5(4H)-ylidene}methyl]isonicotinohydrazide
575469-82-8 [RN]
AC1NW5KN
AKOS005508805
C19H21N5O4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02375913 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.640
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.22
ACD/KOC (pH 5.5): 96.55
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 28.16
Polar Surface Area: 121 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 281.9±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  772.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-019  (Modified Grain method)
    Subcooled liquid VP: 1.85E-015 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):  312.2
       log Kow used: 1.28 (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 :   2.12E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.853E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -23.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4104
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1377  (months      )
   Biowin4 (Primary Survey Model) :   3.2758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6120
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5203
 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):  2.47E-013 Pa (1.85E-015 mm Hg)
  Log Koa (Koawin est  ): 24.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+007 
       Octanol/air (Koa) model:  5.4E+011 
   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 = 175.1072 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   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    :  6913
      Log Koc:  3.840 

 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 = 0.286 (BCF = 1.934)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.408E+021  hours   (2.253E+020 days)
    Half-Life from Model Lake : 5.899E+022  hours   (2.458E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.98e-009       0.444        1000       
   Water     39              1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr




                    

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