ChemSpider 2D Image | 1-(4-Methoxyphenyl)-2-methyl-2-propanamine | C11H17NO

1-(4-Methoxyphenyl)-2-methyl-2-propanamine

  • Molecular FormulaC11H17NO
  • Average mass179.259 Da
  • Monoisotopic mass179.131012 Da
  • ChemSpider ID82975

More details:

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

1-(4-Methoxyphenyl)-2-methyl-2-propanamin [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-2-methyl-2-propanamine [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-2-méthyl-2-propanamine [French] [ACD/IUPAC Name]
1-(4-methoxyphenyl)-2-methylpropan-2-amine
2-(4-Methoxyphenyl)-1,1-dimethylethylamine
56490-94-9 [RN]
Benzeneethanamine, 4-methoxy-α,α-dimethyl- [ACD/Index Name]
[56490-94-9] [RN]
1,1-dimethyl-2-(4-methyloxyphenyl)ethylamine
2-(4-Methoxy-phenyl)-1,1-dimethyl-ethylamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 269.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 110.5±13.6 °C
    Index of Refraction: 1.516
    Molar Refractivity: 55.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): -1.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.02
    Polar Surface Area: 35 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 183.0±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00866  (Modified Grain method)
    Subcooled liquid VP: 0.0162 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):  6266
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1461.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.260E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -5.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8187
   Biowin2 (Non-Linear Model)     :   0.9356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4824  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4534
   Biowin6 (MITI Non-Linear Model):   0.3104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1149
 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):  2.16 Pa (0.0162 mm Hg)
  Log Koa (Koawin est  ): 7.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-006 
       Octanol/air (Koa) model:  1.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-005 
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.00111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5117 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1127
      Log Koc:  3.052 

 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 = 1.063 (BCF = 11.57)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9256  hours   (385.7 days)
    Half-Life from Model Lake : 1.011E+005  hours   (4212 days)

 Removal In Wastewater Treatment:
    Total removal:               2.63  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.197           5.18         1000       
   Water     24              900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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