ChemSpider 2D Image | 4,4'-[(3,4-Diethoxyphenyl)methylene]bis(5-methyl-1,2-dihydro-3H-pyrazol-3-one) | C19H24N4O4

4,4'-[(3,4-Diethoxyphenyl)methylene]bis(5-methyl-1,2-dihydro-3H-pyrazol-3-one)

  • Molecular FormulaC19H24N4O4
  • Average mass372.418 Da
  • Monoisotopic mass372.179749 Da
  • ChemSpider ID2404489

More details:

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

3H-Pyrazol-3-one, 4,4'-[(3,4-diethoxyphenyl)methylene]bis[1,2-dihydro-5-methyl- [ACD/Index Name]
4,4'-[(3,4-Diethoxyphenyl)methylen]bis(5-methyl-1,2-dihydro-3H-pyrazol-3-on) [German] [ACD/IUPAC Name]
4,4'-[(3,4-Diethoxyphenyl)methylene]bis(5-methyl-1,2-dihydro-3H-pyrazol-3-one) [ACD/IUPAC Name]
4,4'-[(3,4-Diéthoxyphényl)méthylène]bis(5-méthyl-1,2-dihydro-3H-pyrazol-3-one) [French] [ACD/IUPAC Name]
4,4'-[(3,4-diethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
4-[(3,4-diethoxyphenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
noname

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

BAS 05487067 [DBID]
MLS000548776 [DBID]
SMR000172307 [DBID]
ZINC04540783 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.566
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.25
ACD/KOC (pH 5.5): 278.11
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.01
ACD/KOC (pH 7.4): 243.99
Polar Surface Area: 101 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 305.7±3.0 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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-014  (Modified Grain method)
    Subcooled liquid VP: 7.68E-012 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):  860
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.294E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -17.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8887
   Biowin2 (Non-Linear Model)     :   0.9423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1851  (months      )
   Biowin4 (Primary Survey Model) :   3.3961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2630
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5582
 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):  1.02E-009 Pa (7.68E-012 mm Hg)
  Log Koa (Koawin est  ): 18.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+003 
       Octanol/air (Koa) model:  4.56E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.8894 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 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    :  2.313E+004
      Log Koc:  4.364 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.11E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.24E+016  hours   (5.168E+014 days)
    Half-Life from Model Lake : 1.353E+017  hours   (5.638E+015 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       2.25e-007       0.676        1000       
   Water     45              1.44e+003    1000       
   Soil      55              2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

Click to predict properties on the Chemicalize site


Advertisement