ChemSpider 2D Image | MFCD02251955 | C24H30N4O

MFCD02251955

  • Molecular FormulaC24H30N4O
  • Average mass390.521 Da
  • Monoisotopic mass390.241974 Da
  • ChemSpider ID2918499

  • Double-bond stereo - Double-bond stereo

More details:

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

3H-Pyrazol-3-one, 4-[[(1E)-[4-(dipropylamino)phenyl]methylene]amino]-1,2-dihydro-1,5-dimethyl-2-phenyl- [ACD/Index Name]
4-({(E)-[4-(Dipropylamino)phenyl]methylene}amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
4-{(E)-[4-(Dipropylamino)benzyliden]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-{(E)-[4-(Dipropylamino)benzylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-{(E)-[4-(Dipropylamino)benzylidène]amino}-1,5-diméthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
MFCD02251955
4-((4-DIPROPYLAMINO-BENZYLIDENE)-AMINO)-1,5-DIMETHYL-2-PH-1,2-2H-PYRAZOL-3-ONE
4-({(E)-[4-(dipropylamino)phenyl]methylidene}amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
4-{(1E)-2-[4-(dipropylamino)phenyl]-1-azavinyl}-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one

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

ZINC05735789 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.1±32.9 °C
Index of Refraction: 1.576
Molar Refractivity: 120.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 7.27
ACD/KOC (pH 5.5): 39.09
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 17.53
ACD/KOC (pH 7.4): 94.31
Polar Surface Area: 39 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 364.1±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-011  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  0.2485
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6817 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 :   7.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.720E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -9.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4845
   Biowin2 (Non-Linear Model)     :   0.0492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1034  (months      )
   Biowin4 (Primary Survey Model) :   3.0012  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2710
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0607
 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):  6.31E-007 Pa (4.73E-009 mm Hg)
  Log Koa (Koawin est  ): 14.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76 
       Octanol/air (Koa) model:  59.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.9775 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.036E+006
      Log Koc:  6.015 

 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 = 3.041 (BCF = 1099)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.587E+008  hours   (6.613E+006 days)
    Half-Life from Model Lake : 1.731E+009  hours   (7.214E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.00613         1.07         1000       
   Water     7.48            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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