ChemSpider 2D Image | Phenethyl-phenyl-amine | C14H15N

Phenethyl-phenyl-amine

  • Molecular FormulaC14H15N
  • Average mass197.276 Da
  • Monoisotopic mass197.120453 Da
  • ChemSpider ID67034

More details:

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

1739-00-0 [RN]
217-099-3 [EINECS]
3441-11-0 [RN]
Benzeneethanamine, N-phenyl- [ACD/Index Name]
Benzeneethanamine,N-phenyl-
N-(2-Phenylethyl)anilin [German] [ACD/IUPAC Name]
N-(2-Phenylethyl)aniline [ACD/IUPAC Name]
N-(2-Phényléthyl)aniline [French] [ACD/IUPAC Name]
N-Phenylbenzeneethaneamine
Phenethylamine, N-phenyl-
More...

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

BAS 02561775 [DBID]
MFCD03373261 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 353.1±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 178.7±17.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 65.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 216.33
    ACD/KOC (pH 5.5): 1547.68
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 260.79
    ACD/KOC (pH 7.4): 1865.79
    Polar Surface Area: 12 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 186.1±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00034  (Modified Grain method)
    Subcooled liquid VP: 0.000997 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):  24.59
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.589E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -4.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7307
   Biowin2 (Non-Linear Model)     :   0.9224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0434
   Biowin6 (MITI Non-Linear Model):   0.0527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0555
 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):  0.133 Pa (0.000997 mm Hg)
  Log Koa (Koawin est  ): 8.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-005 
       Octanol/air (Koa) model:  8.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000814 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.00703 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3359 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4823
      Log Koc:  3.683 

 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 = 2.243 (BCF = 175)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1837  hours   (76.54 days)
    Half-Life from Model Lake : 2.016E+004  hours   (839.9 days)

 Removal In Wastewater Treatment:
    Total removal:              22.59  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.172           4.33         1000       
   Water     17.2            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  2.65            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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