ChemSpider 2D Image | N'-[(E)-3-Cyclohexen-1-ylmethylene]-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)acetohydrazide | C12H15N5O3

N'-[(E)-3-Cyclohexen-1-ylmethylene]-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)acetohydrazide

  • Molecular FormulaC12H15N5O3
  • Average mass277.279 Da
  • Monoisotopic mass277.117493 Da
  • ChemSpider ID7856743
  • Double-bond stereo - Double-bond stereo


More details:






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

1,2,4-Triazine-6-acetic acid, 2,3,4,5-tetrahydro-3,5-dioxo-, 2-[(1E)-3-cyclohexen-1-ylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-3-Cyclohexen-1-ylmethylen]-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-3-Cyclohexen-1-ylmethylene]-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)acetohydrazide [ACD/IUPAC Name]
N'-[(E)-3-Cyclohexén-1-ylméthylène]-2-(3,5-dioxo-2,3,4,5-tétrahydro-1,2,4-triazin-6-yl)acétohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-Cyclohex-3-en-1-ylmethylene]-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)acetohydrazide
(E)-N'-(cyclohex-3-en-1-ylmethylene)-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)acetohydrazide
N-((1E)-2-cyclohex-3-enyl-1-azavinyl)-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide
N-((1E)-2-cyclohex-3-enyl-1-azavinyl)-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))acetamide
N-[(E)-cyclohex-3-en-1-ylmethylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide

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: 1.692
Molar Refractivity: 70.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.68
ACD/KOC (pH 5.5): 49.53
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.18
Polar Surface Area: 112 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 65.4±7.0 dyne/cm
Molar Volume: 184.2±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-014  (Modified Grain method)
    Subcooled liquid VP: 1.15E-011 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):  3648
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  825.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.090E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -13.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6155
   Biowin2 (Non-Linear Model)     :   0.2832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0300
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2286
 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):  1.53E-009 Pa (1.15E-011 mm Hg)
  Log Koa (Koawin est  ): 13.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+003 
       Octanol/air (Koa) model:  16.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.3389 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.681 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 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    :  1617
      Log Koc:  3.209 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.452E+011  hours   (1.855E+010 days)
    Half-Life from Model Lake : 4.856E+012  hours   (2.024E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00411         0.976        1000       
   Water     43.2            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 988 hr




                    

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