ChemSpider 2D Image | 1-(4-Methoxyphenoxy)-2-propanamine | C10H15NO2

1-(4-Methoxyphenoxy)-2-propanamine

  • Molecular FormulaC10H15NO2
  • Average mass181.232 Da
  • Monoisotopic mass181.110275 Da
  • ChemSpider ID4985093

More details:

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

1-(4-Methoxyphenoxy)-2-propanamin [German] [ACD/IUPAC Name]
1-(4-Methoxyphenoxy)-2-propanamine [ACD/IUPAC Name]
1-(4-Méthoxyphénoxy)-2-propanamine [French] [ACD/IUPAC Name]
1-(4-methoxyphenoxy)propan-2-amine
2-Propanamine, 1-(4-methoxyphenoxy)- [ACD/Index Name]
66145-39-9 [RN]
[2-(4-methoxyphenoxy)-1-methylethyl]amine
[66145-39-9] [RN]
1-(4-methoxyphenoxy)prop-2-ylamine
1-(4-methoxyphenoxy)propan-2-amine|2-propanamine, 1-(4-methoxyphenoxy)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12780356 [DBID]
MFCD00852738 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 291.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.1±3.0 kJ/mol
    Flash Point: 141.6±29.0 °C
    Index of Refraction: 1.512
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): -1.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.77
    Polar Surface Area: 44 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 174.5±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00506  (Modified Grain method)
    Subcooled liquid VP: 0.0111 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):  2.415e+004
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5464.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.997E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -6.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0789
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7838  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6291
   Biowin6 (MITI Non-Linear Model):   0.6233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6887
 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):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 8.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  6.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  0.00543 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7528 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  331.2
      Log Koc:  2.520 

 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 = 0.526 (BCF = 3.359)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.305E+005  hours   (9603 days)
    Half-Life from Model Lake : 2.514E+006  hours   (1.048E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0305          2.32         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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