ChemSpider 2D Image | 3-(Benzyloxy)-4-methylaniline | C14H15NO

3-(Benzyloxy)-4-methylaniline

  • Molecular FormulaC14H15NO
  • Average mass213.275 Da
  • Monoisotopic mass213.115356 Da
  • ChemSpider ID2073517

More details:

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

219492-12-3 [RN]
3-(Benzyloxy)-4-methylanilin [German] [ACD/IUPAC Name]
3-(Benzyloxy)-4-methylaniline [ACD/IUPAC Name]
3-(Benzyloxy)-4-méthylaniline [French] [ACD/IUPAC Name]
3-(Benzyloxy)-4-Methylphenylamine
4-Methyl-3-(phenylmethoxy)benzenamine
Benzenamine, 4-methyl-3-(phenylmethoxy)- [ACD/Index Name]
3-Benzyloxy-4-methyl-aniline
3-Benzyloxy-4-methylphenylamine
3-Benzyloxy-4-methyl-phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02540474 [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: 369.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 184.1±17.0 °C
    Index of Refraction: 1.606
    Molar Refractivity: 66.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 124.36
    ACD/KOC (pH 5.5): 1062.29
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 139.93
    ACD/KOC (pH 7.4): 1195.22
    Polar Surface Area: 35 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 192.7±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000143 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):  45.54
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-008  atm-m3/mole
   Group Method:   2.45E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -6.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7269
   Biowin2 (Non-Linear Model)     :   0.9369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1667
   Biowin6 (MITI Non-Linear Model):   0.0838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1881
 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):  0.0191 Pa (0.000143 mm Hg)
  Log Koa (Koawin est  ): 9.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000157 
       Octanol/air (Koa) model:  0.00154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00565 
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.8334 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2120
      Log Koc:  3.326 

 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 = 1.927 (BCF = 84.57)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.49E+004  hours   (1454 days)
    Half-Life from Model Lake : 3.809E+005  hours   (1.587E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.0428          1.25         1000       
   Water     16.8            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.983           8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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