ChemSpider 2D Image | N-methyl-N-(2-phenoxybenzyl)amine | C14H15NO

N-methyl-N-(2-phenoxybenzyl)amine

  • Molecular FormulaC14H15NO
  • Average mass213.275 Da
  • Monoisotopic mass213.115356 Da
  • ChemSpider ID11572569

More details:

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

361394-74-3 [RN]
Benzenemethanamine, N-methyl-2-phenoxy- [ACD/Index Name]
N-Methyl-1-(2-phenoxyphenyl)methanamin [German] [ACD/IUPAC Name]
N-Methyl-1-(2-phenoxyphenyl)methanamine [ACD/IUPAC Name]
N-Méthyl-1-(2-phénoxyphényl)méthanamine [French] [ACD/IUPAC Name]
N-methyl-2-phenoxyBenzenemethanamine
N-methyl-N-(2-phenoxybenzyl)amine
[361394-74-3] [RN]
533-73-3 [RN]
METHYL-(2-PHENOXY-BENZYL)-AMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02089412 [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: 301.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±3.0 kJ/mol
    Flash Point: 124.5±12.6 °C
    Index of Refraction: 1.567
    Molar Refractivity: 65.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.52
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 1.69
    ACD/KOC (pH 7.4): 12.45
    Polar Surface Area: 21 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 201.7±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000472 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):  1699
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  339.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -5.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0598
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3248
   Biowin6 (MITI Non-Linear Model):   0.1656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4638
 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):  0.0629 Pa (0.000472 mm Hg)
  Log Koa (Koawin est  ): 8.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-005 
       Octanol/air (Koa) model:  0.000115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.0038 
       Octanol/air (Koa) model:  0.0091 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.8660 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8542
      Log Koc:  3.932 

 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 = 1.419 (BCF = 26.24)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.908E+004  hours   (1212 days)
    Half-Life from Model Lake : 3.174E+005  hours   (1.323E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.0883          3.06         1000       
   Water     18.3            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.244           8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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