ChemSpider 2D Image | MFCD02075984 | C25H22N4O4

MFCD02075984

  • Molecular FormulaC25H22N4O4
  • Average mass442.467 Da
  • Monoisotopic mass442.164093 Da
  • ChemSpider ID20526479
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Pyrazole-5-carboxylic acid, 3-(1,2-dihydro-5-acenaphthylenyl)-, 2-[(1E)-(4-hydroxy-3,5-dimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
3-(1,2-Dihydro-5-acenaphthylenyl)-N'-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-(1,2-Dihydro-5-acenaphthylenyl)-N'-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(1,2-DIHYDRO-5-ACENAPHTHYLENYL)-N'-[(E)-(4-HYDROXY-3,5-DIMETHOXYPHENYL)METHYLIDENE]-1H-PYRAZOLE-5-CARBOHYDRAZIDE
3-(1,2-Dihydro-5-acénaphtylényl)-N'-[(E)-(4-hydroxy-3,5-diméthoxyphényl)méthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
MFCD02075984
(E)-5-(1,2-dihydroacenaphthylen-5-yl)-N'-(4-hydroxy-3,5-dimethoxybenzylidene)-1H-pyrazole-3-carbohydrazide
3-(1,2-dihydroacenaphthylen-5-yl)-N'-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-pyrazole-5-carbohydrazide
402484-41-7 [RN]
c25h22n4o4
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 121.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 184.29
ACD/KOC (pH 5.5): 1456.16
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.22
ACD/KOC (pH 7.4): 1424.03
Polar Surface Area: 109 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 316.7±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-019  (Modified Grain method)
    Subcooled liquid VP: 1.61E-015 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):  0.05586
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.682E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -19.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0259
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0118  (months      )
   Biowin4 (Primary Survey Model) :   3.2662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2041
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1398
 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):  2.15E-013 Pa (1.61E-015 mm Hg)
  Log Koa (Koawin est  ): 23.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+007 
       Octanol/air (Koa) model:  1.09E+011 
   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 = 283.5570 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.159 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.3E+005
      Log Koc:  5.724 

 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 = 2.333 (BCF = 215.1)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.566E+018  hours   (1.069E+017 days)
    Half-Life from Model Lake : 2.799E+019  hours   (1.166E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       3.14e-006       0.905        1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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