ChemSpider 2D Image | MFCD00299184 | C14H16N4O3

MFCD00299184

  • Molecular FormulaC14H16N4O3
  • Average mass288.302 Da
  • Monoisotopic mass288.122253 Da
  • ChemSpider ID7841488

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E)-2-(3,4-Dimethoxybenzyliden)hydrazino]-6-methyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(2E)-2-(3,4-Dimethoxybenzylidene)hydrazino]-6-methyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(2E)-2-(3,4-Diméthoxybenzylidène)hydrazino]-6-méthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-[(2E)-2-(3,4-Dimethoxybenzylidene)hydrazino]-6-methylpyrimidin-4(3H)-one
Benzaldehyde, 3,4-dimethoxy-, 1-[2-(1,4-dihydro-6-methyl-4-oxo-2-pyrimidinyl)hydrazone] [ACD/Index Name]
benzaldehyde, 3,4-dimethoxy-, 1-[2-(1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)hydrazone]
MFCD00299184
2-(N'-(3,4-DIMETHOXY-BENZYLIDENE)-HYDRAZINO)-6-METHYL-PYRIMIDIN-4-OL
2-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-6-methylpyrimidin-4(3H)-one
2-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-1H-pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01259833 [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: 436.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 218.0±31.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 77.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.41
    ACD/KOC (pH 5.5): 100.56
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.32
    ACD/KOC (pH 7.4): 98.64
    Polar Surface Area: 84 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 44.0±7.0 dyne/cm
    Molar Volume: 227.5±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-011  (Modified Grain method)
    Subcooled liquid VP: 7.73E-009 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):  6263
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38560 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.580E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -14.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8741
   Biowin2 (Non-Linear Model)     :   0.9681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4458  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2672
   Biowin6 (MITI Non-Linear Model):   0.0800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6267
 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):  1.03E-006 Pa (7.73E-009 mm Hg)
  Log Koa (Koawin est  ): 14.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91 
       Octanol/air (Koa) model:  219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.1148 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.21E+004
      Log Koc:  4.344 

 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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.379E+013  hours   (5.745E+011 days)
    Half-Life from Model Lake : 1.504E+014  hours   (6.267E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.68e-007       1.27         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 996 hr

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