ChemSpider 2D Image | MFCD01585902 | C21H16N4O2

MFCD01585902

  • Molecular FormulaC21H16N4O2
  • Average mass356.377 Da
  • Monoisotopic mass356.127319 Da
  • ChemSpider ID7835939

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Furancarboxylic acid, 2-[(1E)-(1,3-diphenyl-1H-pyrazol-4-yl)methylene]hydrazide [ACD/Index Name]
MFCD01585902
N-[(1,3-diphenyl-4-pyrazolyl)methylideneamino]-2-furancarboxamide
N'-[(E)-(1,3-Diphenyl-1H-pyrazol-4-yl)methylen]-2-furohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(1,3-Diphenyl-1H-pyrazol-4-yl)methylene]-2-furohydrazide [ACD/IUPAC Name]
N'-[(E)-(1,3-Diphényl-1H-pyrazol-4-yl)méthylène]-2-furohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(1,3-diphenyl-1H-pyrazol-4-yl)methylidene]-2-furohydrazide
Furan-2-carboxylic acid (1,3-diphenyl-1H-pyrazol-4-ylmethylene)-hydrazide
N'-((1,3-DIPHENYL-1H-PYRAZOL-4-YL)METHYLENE)-2-FUROHYDRAZIDE
N-[(1E)-2-(1,3-diphenylpyrazol-4-yl)-1-azavinyl]-2-furylcarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02104528 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 104.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 401.39
ACD/KOC (pH 5.5): 2542.36
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 401.36
ACD/KOC (pH 7.4): 2542.19
Polar Surface Area: 72 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 285.2±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-012  (Modified Grain method)
    Subcooled liquid VP: 3.87E-010 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):  5.85
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -14.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8341
   Biowin2 (Non-Linear Model)     :   0.8244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2428
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0305
 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):  5.16E-008 Pa (3.87E-010 mm Hg)
  Log Koa (Koawin est  ): 17.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.1 
       Octanol/air (Koa) model:  2.08E+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 = 112.1500 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.144 Hrs
   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    :  3.43E+005
      Log Koc:  5.535 

 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 = 1.993 (BCF = 98.3)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+013  hours   (5.05E+011 days)
    Half-Life from Model Lake : 1.322E+014  hours   (5.509E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       2.57e-006       2.29         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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