ChemSpider 2D Image | 1-(2-Fluorophenyl)-N,N-dimethylmethanamine | C9H12FN

1-(2-Fluorophenyl)-N,N-dimethylmethanamine

  • Molecular FormulaC9H12FN
  • Average mass153.197 Da
  • Monoisotopic mass153.095383 Da
  • ChemSpider ID12765779

More details:

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

1-(2-Fluorophenyl)-N,N-dimethylmethanamine [ACD/IUPAC Name]
1-(2-Fluorophényl)-N,N-diméthylméthanamine [French] [ACD/IUPAC Name]
1-(2-Fluorphenyl)-N,N-dimethylmethanamin [German] [ACD/IUPAC Name]
Benzenemethanamine, 2-fluoro-N,N-dimethyl- [ACD/Index Name]
[(2-fluorophenyl)methyl]dimethylamine
[2341-21-1] [RN]
1-(2-Fluorophenyl)ethanol [ACD/IUPAC Name]
1-(2-fluorophenyl)ethanol;(R)-1-(2-Fluorophenyl)ethanol
2341-21-1 [RN]
2-fluoro-n,n-dimethylbenzenemethanamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 166.7±15.0 °C at 760 mmHg
    Vapour Pressure: 1.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.3±3.0 kJ/mol
    Flash Point: 54.6±20.4 °C
    Index of Refraction: 1.500
    Molar Refractivity: 44.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): -0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 2.47
    ACD/KOC (pH 7.4): 36.94
    Polar Surface Area: 3 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 31.7±3.0 dyne/cm
    Molar Volume: 150.2±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.739  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.627e+004
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8684.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.156E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -3.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3406
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1989  (months      )
   Biowin4 (Primary Survey Model) :   3.3522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1669
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7870
 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):  89.6 Pa (0.672 mm Hg)
  Log Koa (Koawin est  ): 5.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-008 
       Octanol/air (Koa) model:  1.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-006 
       Mackay model           :  2.68E-006 
       Octanol/air (Koa) model:  1.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1914 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.94E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1035
      Log Koc:  3.015 

 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 = 0.799 (BCF = 6.296)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      211.9  hours   (8.83 days)
    Half-Life from Model Lake :       2416  hours   (100.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.39  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.171           3.2          1000       
   Water     32.1            1.44e+003    1000       
   Soil      67.6            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


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