ChemSpider 2D Image | MFCD00843687 | C21H23N3O4

MFCD00843687

  • Molecular FormulaC21H23N3O4
  • Average mass381.425 Da
  • Monoisotopic mass381.168854 Da
  • ChemSpider ID356984

  • Double-bond stereo - Double-bond stereo

More details:

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

1,5-Dimethyl-2-phenyl-4-[(E)-(3,4,5-trimethoxybenzyliden)amino]-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
1,5-Dimethyl-2-phenyl-4-[(E)-(3,4,5-trimethoxybenzylidene)amino]-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
1,5-Diméthyl-2-phényl-4-[(E)-(3,4,5-triméthoxybenzylidène)amino]-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl-4-[[(1E)-(3,4,5-trimethoxyphenyl)methylene]amino]- [ACD/Index Name]
MFCD00843687
(E)-1,5-dimethyl-2-phenyl-4-((3,4,5-trimethoxybenzylidene)amino)-1H-pyrazol-3(2H)-one
1,5-DI-ME-2-PH-4((3,4,5-TRIMETHOXYBENZYLIDENE)AMINO)1,2-DIHYDRO-3H-PYRAZOL-3-ONE
1,5-dimethyl-2-phenyl-4-[(3,4,5-trimethoxybenzylidene)amino]-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
1,5-dimethyl-2-phenyl-4-[(3,4,5-trimethoxybenzylidene)amino]-1,2-dihydropyrazol-3-one
1,5-Dimethyl-2-phenyl-4-[(3,4,5-trimethoxy-benzylidene)-amino]-1,2-dihydro-pyrazol-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/33680063 [DBID]
ChemDiv1_019739 [DBID]
EU-0002213 [DBID]
NSC717368 [DBID]
ZINC00712222 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 506.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 260.0±32.9 °C
    Index of Refraction: 1.574
    Molar Refractivity: 106.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.43
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 20.80
    ACD/KOC (pH 7.4): 255.95
    Polar Surface Area: 64 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 40.1±7.0 dyne/cm
    Molar Volume: 323.7±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-011  (Modified Grain method)
    Subcooled liquid VP: 8.47E-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):  49.91
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.657E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -11.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0898
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2039  (months      )
   Biowin4 (Primary Survey Model) :   3.5337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2129
   Biowin6 (MITI Non-Linear Model):   0.0350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5555
 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):  1.13E-006 Pa (8.47E-009 mm Hg)
  Log Koa (Koawin est  ): 14.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66 
       Octanol/air (Koa) model:  33.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.6896 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 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    :  4.836E+004
      Log Koc:  4.684 

 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 = 1.015 (BCF = 10.36)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.749E+010  hours   (1.562E+009 days)
    Half-Life from Model Lake :  4.09E+011  hours   (1.704E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       3.02e-005       1.11         1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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