ChemSpider 2D Image | MFCD01035757 | C14H16N4O

MFCD01035757

  • Molecular FormulaC14H16N4O
  • Average mass256.303 Da
  • Monoisotopic mass256.132416 Da
  • ChemSpider ID7856709

  • Double-bond stereo - Double-bond stereo

More details:

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

6-Methyl-2-[(2E)-2-(2-phenylpropyliden)hydrazino]-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Methyl-2-[(2E)-2-(2-phenylpropylidene)hydrazino]-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-Méthyl-2-[(2E)-2-(2-phénylpropylidène)hydrazino]-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-Methyl-2-[(2E)-2-(2-phenylpropylidene)hydrazino]pyrimidin-4(3H)-one
Benzeneacetaldehyde, α-methyl-, α-[2-(1,4-dihydro-6-methyl-4-oxo-2-pyrimidinyl)hydrazone] [ACD/Index Name]
Benzeneacetaldehyde, α-methyl-, α-[2-(1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)hydrazone]
MFCD01035757
(E)-6-methyl-2-(2-(2-phenylpropylidene)hydrazinyl)pyrimidin-4(3H)-one
2-[((1E)-3-phenyl-1-azabut-1-enyl)amino]-6-methyl-3-hydropyrimidin-4-one
290835-65-3 [RN]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 400.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 196.2±26.8 °C
    Index of Refraction: 1.610
    Molar Refractivity: 74.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 13.89
    ACD/KOC (pH 5.5): 228.80
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.69
    ACD/KOC (pH 7.4): 225.38
    Polar Surface Area: 66 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 215.4±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-010  (Modified Grain method)
    Subcooled liquid VP: 4.74E-008 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):  793.3
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.300E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -11.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8083
   Biowin2 (Non-Linear Model)     :   0.8514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0627
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0972
 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):  6.32E-006 Pa (4.74E-008 mm Hg)
  Log Koa (Koawin est  ): 13.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  8.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.9506 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.303E+005
      Log Koc:  5.115 

 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 = 0.598 (BCF = 3.961)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.582E+010  hours   (1.076E+009 days)
    Half-Life from Model Lake : 2.817E+011  hours   (1.174E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       1.04e-005       1.56         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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