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Search term: MF = 'C_{19}H_{25}FN_{2}'
ChemSpider 2D Image | N-(2-Fluorobenzyl)-N'-(4-phenylbutyl)-1,2-ethanediamine | C19H25FN2

N-(2-Fluorobenzyl)-N'-(4-phenylbutyl)-1,2-ethanediamine

  • Molecular FormulaC19H25FN2
  • Average mass300.414 Da
  • Monoisotopic mass300.200165 Da
  • ChemSpider ID17235664

More details:

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

1,2-Ethanediamine, N1-[(2-fluorophenyl)methyl]-N2-(4-phenylbutyl)- [ACD/Index Name]
N-(2-Fluorbenzyl)-N'-(4-phenylbutyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(2-Fluorobenzyl)-N'-(4-phenylbutyl)-1,2-ethanediamine [ACD/IUPAC Name]
N-(2-Fluorobenzyl)-N'-(4-phénylbutyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
(2-{[(2-FLUOROPHENYL)METHYL]AMINO}ETHYL)(4-PHENYLBUTYL)AMINE
1,2-ETHANEDIAMINE, N-[(2-FLUOROPHENYL)METHYL]-N'-(4-PHENYLBUTYL)-
627523-05-1 [RN]
N1-[(2-Fluorophenyl)methyl]-N2-(4-phenylbutyl)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: 429.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.6±25.9 °C
Index of Refraction: 1.544
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.70
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 2.68
ACD/KOC (pH 7.4): 14.50
Polar Surface Area: 24 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 287.3±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  21.61
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.884 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -8.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2850
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1244  (months      )
   Biowin4 (Primary Survey Model) :   3.4507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1120
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5508
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 12.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  1.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.5339 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.964E+005
      Log Koc:  5.901 

 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 = 2.690 (BCF = 489.9)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+007  hours   (4.762E+005 days)
    Half-Life from Model Lake : 1.247E+008  hours   (5.194E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.000422        1.44         1000       
   Water     7.93            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  6.2             1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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