ChemSpider 2D Image | N-(2-Fluorobenzyl)-3,4-dimethylaniline | C15H16FN

N-(2-Fluorobenzyl)-3,4-dimethylaniline

  • Molecular FormulaC15H16FN
  • Average mass229.293 Da
  • Monoisotopic mass229.126678 Da
  • ChemSpider ID728921

More details:

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

723753-85-3 [RN]
Benzenemethanamine, N-(3,4-dimethylphenyl)-2-fluoro- [ACD/Index Name]
N-(2-Fluorbenzyl)-3,4-dimethylanilin [German] [ACD/IUPAC Name]
N-(2-Fluorobenzyl)-3,4-dimethylaniline [ACD/IUPAC Name]
N-(2-Fluorobenzyl)-3,4-diméthylaniline [French] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-fluorobenzenemethanamine
(3,4-dimethylphenyl)(2-fluorobenzyl)amine
3,4-DIMETHYL-N-(2-FLUOROBENZYL)ANILINE
AC1LH9VE
AGN-PC-0JWR5K
More...

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

AN-465/42886691 [DBID]
ZINC00360558 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H57118
      36/37/38 Alfa Aesar H57118
      H315-H319-H335 Alfa Aesar H57118
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H57118
      Warning Alfa Aesar H57118

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

Density: 1.1±0.1 g/cm3
Boiling Point: 340.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.7±25.1 °C
Index of Refraction: 1.594
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1445.80
ACD/KOC (pH 5.5): 6296.23
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1499.06
ACD/KOC (pH 7.4): 6528.18
Polar Surface Area: 12 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 206.4±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000125  (Modified Grain method)
    Subcooled liquid VP: 0.00057 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):  6.203
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.080E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -4.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2960
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0009  (months      )
   Biowin4 (Primary Survey Model) :   3.2849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0256
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8606
 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):  0.076 Pa (0.00057 mm Hg)
  Log Koa (Koawin est  ): 9.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-005 
       Octanol/air (Koa) model:  0.000267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00142 
       Mackay model           :  0.00315 
       Octanol/air (Koa) model:  0.0209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.4487 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.158E+004
      Log Koc:  4.064 

 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 = 2.631 (BCF = 427.7)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1849  hours   (77.02 days)
    Half-Life from Model Lake : 2.029E+004  hours   (845.6 days)

 Removal In Wastewater Treatment:
    Total removal:              46.90  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.43  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0457          1.73         1000       
   Water     12.4            1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  8.25            1.3e+004     0          
     Persistence Time: 1.76e+003 hr

Click to predict properties on the Chemicalize site


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