ChemSpider 2D Image | MFCD00028098 | C15H15FN2

MFCD00028098

  • Molecular FormulaC15H15FN2
  • Average mass242.291 Da
  • Monoisotopic mass242.121933 Da
  • ChemSpider ID1414813

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(E)-[(4-Fluorophenyl)imino]methyl}-N,N-dimethylaniline [ACD/IUPAC Name]
4-{(E)-[(4-Fluorophényl)imino]méthyl}-N,N-diméthylaniline [French] [ACD/IUPAC Name]
4-{(E)-[(4-Fluorphenyl)imino]methyl}-N,N-dimethylanilin [German] [ACD/IUPAC Name]
Benzenamine, 4-[(E)-[(4-fluorophenyl)imino]methyl]-N,N-dimethyl- [ACD/Index Name]
MFCD00028098
20534-70-7 [RN]
4-(((4-Fluorophenyl)imino)methyl)-N,N-dimethylaniline
Benzenamine, 4-[[(4-fluorophenyl)imino]methyl]-N,N-dimethyl- [ACD/Index Name]
N-(4-(DIMETHYLAMINO)BENZYLIDENE)-4-FLUOROANILINE
T0519-8420

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

ZINC02167783 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 373.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 179.9±23.7 °C
Index of Refraction: 1.538
Molar Refractivity: 73.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 226.03
ACD/KOC (pH 5.5): 1606.72
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 266.86
ACD/KOC (pH 7.4): 1896.95
Polar Surface Area: 16 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 33.6±7.0 dyne/cm
Molar Volume: 233.7±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000389 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):  22.89
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -4.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3831
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0020  (months      )
   Biowin4 (Primary Survey Model) :   3.2236  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0193
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1283
 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):  0.0519 Pa (0.000389 mm Hg)
  Log Koa (Koawin est  ): 7.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-005 
       Octanol/air (Koa) model:  1.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00208 
       Mackay model           :  0.00461 
       Octanol/air (Koa) model:  0.000997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4696 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.571E+004
      Log Koc:  4.196 

 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 = 2.056 (BCF = 113.8)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      499.6  hours   (20.82 days)
    Half-Life from Model Lake :       5581  hours   (232.5 days)

 Removal In Wastewater Treatment:
    Total removal:              15.06  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0377          1.26         1000       
   Water     14.3            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  1.5             1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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