ChemSpider 2D Image | 2-Methoxy-4-{[(4-methylphenyl)amino]methyl}phenol | C15H17NO2

2-Methoxy-4-{[(4-methylphenyl)amino]methyl}phenol

  • Molecular FormulaC15H17NO2
  • Average mass243.301 Da
  • Monoisotopic mass243.125931 Da
  • ChemSpider ID3307830

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

2-Methoxy-4-{[(4-methylphenyl)amino]methyl}phenol [ACD/IUPAC Name]
2-Methoxy-4-{[(4-methylphenyl)amino]methyl}phenol [German] [ACD/IUPAC Name]
2-Méthoxy-4-{[(4-méthylphényl)amino]méthyl}phénol [French] [ACD/IUPAC Name]
Phenol, 2-methoxy-4-[[(4-methylphenyl)amino]methyl]- [ACD/Index Name]
2-methoxy-4-(((4-methylphenyl)amino)methyl)phenol
2-Methoxy-4-((p-tolylamino)methyl)phenol
2-Methoxy-4-([(4-methylphenyl)amino]methyl)phenol
2-methoxy-4-[(4-methylanilino)methyl]phenol
58285-78-2 [RN]
MFCD03827569 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_001099 [DBID]
EU-0014925 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 406.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 199.4±25.9 °C
    Index of Refraction: 1.626
    Molar Refractivity: 73.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 142.16
    ACD/KOC (pH 5.5): 1180.69
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 153.85
    ACD/KOC (pH 7.4): 1277.74
    Polar Surface Area: 41 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 208.3±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-007  (Modified Grain method)
    Subcooled liquid VP: 8.4E-006 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):  82.14
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  343.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.646E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -10.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7004
   Biowin2 (Non-Linear Model)     :   0.7991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1338
   Biowin6 (MITI Non-Linear Model):   0.0536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3097
 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):  0.00112 Pa (8.4E-006 mm Hg)
  Log Koa (Koawin est  ): 12.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  2.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0882 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.8701 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4984
      Log Koc:  3.698 

 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 = 1.551 (BCF = 35.55)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.988E+008  hours   (1.662E+007 days)
    Half-Life from Model Lake : 4.351E+009  hours   (1.813E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       1.97e-005       2.6          1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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