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ChemSpider 2D Image | 4-Fluoro-2-methyl-N-(4-pyridinylmethyl)aniline | C13H13FN2

4-Fluoro-2-methyl-N-(4-pyridinylmethyl)aniline

  • Molecular FormulaC13H13FN2
  • Average mass216.254 Da
  • Monoisotopic mass216.106277 Da
  • ChemSpider ID692754

More details:

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

4-Fluor-2-methyl-N-(4-pyridinylmethyl)anilin [German] [ACD/IUPAC Name]
4-Fluoro-2-methyl-N-(4-pyridinylmethyl)aniline [ACD/IUPAC Name]
4-Fluoro-2-méthyl-N-(4-pyridinylméthyl)aniline [French] [ACD/IUPAC Name]
4-Pyridinemethanamine, N-(4-fluoro-2-methylphenyl)- [ACD/Index Name]
(4-fluoro-2-methylphenyl)(4-pyridinylmethyl)amine
330473-54-6 [RN]
4-FLUORO-2-METHYL-N-(PYRIDIN-4-YLMETHYL)ANILINE
4-FLUORO-2-METHYL-N-[(PYRIDIN-4-YL)METHYL]ANILINE
MFCD01134913

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

BAS 00716069 [DBID]
BIM-0023822.P001 [DBID]
CBMicro_023774 [DBID]
CDS1_004190 [DBID]
DivK1c_005230 [DBID]
MixCom6_000798 [DBID]
MLS000107258 [DBID]
SMR000111630 [DBID]
ZINC00293374 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 350.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 165.7±26.5 °C
Index of Refraction: 1.607
Molar Refractivity: 63.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 42.55
ACD/KOC (pH 5.5): 448.36
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.45
ACD/KOC (pH 7.4): 700.28
Polar Surface Area: 25 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 183.3±3.0 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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000178  (Modified Grain method)
    Subcooled liquid VP: 0.000837 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):  4410
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3616.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -7.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4991
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8904  (months      )
   Biowin4 (Primary Survey Model) :   3.3535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0617
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1522
 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):  0.112 Pa (0.000837 mm Hg)
  Log Koa (Koawin est  ): 10.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E-005 
       Octanol/air (Koa) model:  0.0041 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00097 
       Mackay model           :  0.00215 
       Octanol/air (Koa) model:  0.247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3922 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7002
      Log Koc:  3.845 

 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 = 1.295 (BCF = 19.7)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+006  hours   (6.305E+004 days)
    Half-Life from Model Lake : 1.651E+007  hours   (6.878E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.00315         9.37         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.14            1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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