ChemSpider 2D Image | MFCD02673669 | C25H28Cl2N4O2

MFCD02673669

  • Molecular FormulaC25H28Cl2N4O2
  • Average mass487.421 Da
  • Monoisotopic mass486.158936 Da
  • ChemSpider ID7883811

  • 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-[4-(octyloxy)phenyl]-, 2-[(1E)-(2,3-dichlorophenyl)methylene]hydrazide [ACD/Index Name]
MFCD02673669
N'-[(E)-(2,3-Dichlorophenyl)methylene]-3-[4-(octyloxy)phenyl]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(2,3-Dichlorophényl)méthylène]-3-[4-(octyloxy)phényl]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(2,3-Dichlorphenyl)methylen]-3-[4-(octyloxy)phenyl]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-(2,3-DICHLOROBENZYLIDENE)-3-(4-(OCTYLOXY)PHENYL)-1H-PYRAZOLE-5-CARBOHYDRAZIDE

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: 1.602
Molar Refractivity: 133.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 243083.00
ACD/KOC (pH 5.5): 249263.34
ACD/LogD (pH 7.4): 7.38
ACD/BCF (pH 7.4): 237220.97
ACD/KOC (pH 7.4): 243252.27
Polar Surface Area: 79 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 389.5±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) =  7.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-016  (Modified Grain method)
    Subcooled liquid VP: 4.12E-013 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):  0.0003982
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00030064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.798E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -12.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3910
   Biowin2 (Non-Linear Model)     :   0.0208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9490  (months      )
   Biowin4 (Primary Survey Model) :   3.1600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1281
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7362
 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):  5.49E-011 Pa (4.12E-013 mm Hg)
  Log Koa (Koawin est  ): 20.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E+004 
       Octanol/air (Koa) model:  2.66E+007 
   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 =  68.1106 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.318E+006
      Log Koc:  6.365 

 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 = 2.737 (BCF = 545.5)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.176E+011  hours   (9.067E+009 days)
    Half-Life from Model Lake : 2.374E+012  hours   (9.891E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0207          3.77         1000       
   Water     1.35            1.44e+003    1000       
   Soil      35.5            2.88e+003    1000       
   Sediment  63.2            1.3e+004     0          
     Persistence Time: 5.21e+003 hr

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