ChemSpider 2D Image | 1-(2,5-Difluorophenyl)-N-methylethanamine | C9H11F2N

1-(2,5-Difluorophenyl)-N-methylethanamine

  • Molecular FormulaC9H11F2N
  • Average mass171.187 Da
  • Monoisotopic mass171.085953 Da
  • ChemSpider ID11858314

More details:

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

[1-(2,5-difluorophenyl)ethyl](methyl)amine
1-(2,5-Difluorophenyl)-N-methylethanamine [ACD/IUPAC Name]
1-(2,5-Difluorophényl)-N-méthyléthanamine [French] [ACD/IUPAC Name]
1-(2,5-Difluorphenyl)-N-methylethanamin [German] [ACD/IUPAC Name]
926227-56-7 [RN]
Benzenemethanamine, 2,5-difluoro-N,α-dimethyl- [ACD/Index Name]
N-[1-(2,5-difluorophenyl)ethyl]-N-methylamine
1213015-35-0 [RN]
1213653-95-2 [RN]
MFCD09045633 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 175.4±25.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 59.9±23.2 °C
Index of Refraction: 1.474
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.23
Polar Surface Area: 12 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 156.7±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.693  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6043
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.583E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -4.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8001
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0314  (months      )
   Biowin4 (Primary Survey Model) :   3.6709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2866
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6010
 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):  84.1 Pa (0.631 mm Hg)
  Log Koa (Koawin est  ): 6.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E-008 
       Octanol/air (Koa) model:  5.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-006 
       Mackay model           :  2.85E-006 
       Octanol/air (Koa) model:  4.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.4300 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2386
      Log Koc:  3.378 

 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 = 1.112 (BCF = 12.95)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      316.6  hours   (13.19 days)
    Half-Life from Model Lake :       3563  hours   (148.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.63  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           3.04         1000       
   Water     23.5            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  0.154           1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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