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Search term: MF = 'C_{19}H_{25}FN_{2}'
ChemSpider 2D Image | N-[2-(4-Fluorophenyl)ethyl]-N'-(2-phenylpropyl)-1,2-ethanediamine | C19H25FN2

N-[2-(4-Fluorophenyl)ethyl]-N'-(2-phenylpropyl)-1,2-ethanediamine

  • Molecular FormulaC19H25FN2
  • Average mass300.414 Da
  • Monoisotopic mass300.200165 Da
  • ChemSpider ID17235712

More details:

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

1,2-Ethanediamine, N1-[2-(4-fluorophenyl)ethyl]-N2-(2-phenylpropyl)- [ACD/Index Name]
N-[2-(4-Fluorophenyl)ethyl]-N'-(2-phenylpropyl)-1,2-ethanediamine [ACD/IUPAC Name]
N-[2-(4-Fluorophényl)éthyl]-N'-(2-phénylpropyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N-[2-(4-Fluorphenyl)ethyl]-N'-(2-phenylpropyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
1,2-ETHANEDIAMINE, N-[2-(4-FLUOROPHENYL)ETHYL]-N'-(2-PHENYLPROPYL)-
627523-49-3 [RN]
N1-[2-(4-Fluorophenyl)ethyl]-N2-(2-phenylpropyl)ethane-1,2-diamine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 419.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.3±24.6 °C
Index of Refraction: 1.542
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 1.83
ACD/KOC (pH 7.4): 10.57
Polar Surface Area: 24 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 288.1±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-006  (Modified Grain method)
    Subcooled liquid VP: 1.86E-005 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):  59.94
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-011  atm-m3/mole
   Group Method:   2.74E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.233E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -8.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3396
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0495  (months      )
   Biowin4 (Primary Survey Model) :   3.3822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1089
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3712
 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):  0.00248 Pa (1.86E-005 mm Hg)
  Log Koa (Koawin est  ): 12.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0419 
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.0400 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.994E+005
      Log Koc:  5.845 

 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 = 2.291 (BCF = 195.3)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.704E+008  hours   (1.543E+007 days)
    Half-Life from Model Lake :  4.04E+009  hours   (1.683E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       1.35e-005       1.43         1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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