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ChemSpider 2D Image | N,1-Bis(4-fluorophenyl)methanimine | C13H9F2N

N,1-Bis(4-fluorophenyl)methanimine

  • Molecular FormulaC13H9F2N
  • Average mass217.214 Da
  • Monoisotopic mass217.070313 Da
  • ChemSpider ID2016358

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N,1-Bis(4-fluorophenyl)methanimine [ACD/IUPAC Name]
(E)-N,1-Bis(4-fluorophényl)méthanimine [French] [ACD/IUPAC Name]
(E)-N,1-Bis(4-fluorphenyl)methanimin [German] [ACD/IUPAC Name]
39769-09-0 [RN]
4-fluoro-N-(4-fluorobenzylidene)aniline
4-Fluoro-N-[(4-fluorophenyl)methylene]benzenamine
Benzenamine, 4-fluoro-N-[(1E)-(4-fluorophenyl)methylene]- [ACD/Index Name]
MFCD00017950 [MDL number]
N-(4-Fluorobenzylidene)-4-fluoroaniline
N,1-Bis(4-fluorophenyl)methanimine [ACD/IUPAC Name]
More...

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

645133_ALDRICH [DBID]
ZINC02147222 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 307.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 139.7±23.7 °C
Index of Refraction: 1.528
Molar Refractivity: 60.2±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.50
ACD/KOC (pH 5.5): 1370.56
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.97
ACD/KOC (pH 7.4): 1374.38
Polar Surface Area: 12 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 32.6±7.0 dyne/cm
Molar Volume: 195.4±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00279  (Modified Grain method)
    Subcooled liquid VP: 0.00435 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):  29.87
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.670E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -2.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9758
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9053  (months      )
   Biowin4 (Primary Survey Model) :   3.5613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1567
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1057
 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):  0.58 Pa (0.00435 mm Hg)
  Log Koa (Koawin est  ): 5.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-006 
       Octanol/air (Koa) model:  1.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000187 
       Mackay model           :  0.000414 
       Octanol/air (Koa) model:  1.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5584 E-12 cm3/molecule-sec
      Half-Life =     1.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0003 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.463E+004
      Log Koc:  4.737 

 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 = 2.074 (BCF = 118.5)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000134 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.944  hours
    Half-Life from Model Lake :      210.2  hours   (8.76 days)

 Removal In Wastewater Treatment:
    Total removal:              20.44  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.88  percent
    Total to Air:                5.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            34           1000       
   Water     10.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  1.11            1.3e+004     0          
     Persistence Time: 1.45e+003 hr

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