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ChemSpider 2D Image | (2E)-1-(2,4-Difluorophenyl)-2-[1-(2-naphthyl)ethylidene]hydrazine | C18H14F2N2

(2E)-1-(2,4-Difluorophenyl)-2-[1-(2-naphthyl)ethylidene]hydrazine

  • Molecular FormulaC18H14F2N2
  • Average mass296.314 Da
  • Monoisotopic mass296.112518 Da
  • ChemSpider ID7897195
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1-(2,4-Difluorophenyl)-2-[1-(2-naphthyl)ethylidene]hydrazine [ACD/IUPAC Name]
(2E)-1-(2,4-Difluorophényl)-2-[1-(2-naphtyl)éthylidène]hydrazine [French] [ACD/IUPAC Name]
(2E)-1-(2,4-Difluorphenyl)-2-[1-(2-naphthyl)ethyliden]hydrazin [German] [ACD/IUPAC Name]
Ethanone, 1-(2-naphthalenyl)-, 2-(2,4-difluorophenyl)hydrazone, (1E)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 410.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.8±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 83.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4174.03
ACD/KOC (pH 5.5): 13563.24
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4201.65
ACD/KOC (pH 7.4): 13652.96
Polar Surface Area: 24 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 36.5±7.0 dyne/cm
Molar Volume: 251.2±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-007  (Modified Grain method)
    Subcooled liquid VP: 1.12E-005 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):  0.1101
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.883E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -5.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0135
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7305  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0521
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1978
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 11.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  0.0721 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.852 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7672 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.156E+005
      Log Koc:  5.499 

 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 = 3.870 (BCF = 7418)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.388E+004  hours   (578.5 days)
    Half-Life from Model Lake : 1.516E+005  hours   (6317 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.0189          4.86         1000       
   Water     1.6             4.32e+003    1000       
   Soil      51.6            8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 9.4e+003 hr




                    

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