ChemSpider 2D Image | 3-(4-Methoxyphenoxy)-1-propanamine | C10H15NO2

3-(4-Methoxyphenoxy)-1-propanamine

  • Molecular FormulaC10H15NO2
  • Average mass181.232 Da
  • Monoisotopic mass181.110275 Da
  • ChemSpider ID2404186

More details:

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

100841-00-7 [RN]
1-Propanamine, 3-(4-methoxyphenoxy)- [ACD/Index Name]
3-(4-Methoxyphenoxy)-1-propanamin [German] [ACD/IUPAC Name]
3-(4-Methoxyphenoxy)-1-propanamine [ACD/IUPAC Name]
3-(4-Méthoxyphénoxy)-1-propanamine [French] [ACD/IUPAC Name]
3-(4-methoxyphenoxy)propan-1-amine
[100841-00-7] [RN]
[3-(4-methoxyphenoxy)propyl]amine
1-(3-aminopropoxy)-4-methoxybenzene
174669-74-0 [RN]
More...

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

BAS 05307787 [DBID]
MFCD05053658 [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: 304.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.5±3.0 kJ/mol
    Flash Point: 150.4±29.6 °C
    Index of Refraction: 1.514
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): -1.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.11
    Polar Surface Area: 44 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 174.1±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00287  (Modified Grain method)
    Subcooled liquid VP: 0.00664 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):  2.09e+004
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3260.8 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:   1.38E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.275E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -6.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.524
      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)    :   0.7782
   Biowin6 (MITI Non-Linear Model):   0.8089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9861
 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):  0.885 Pa (0.00664 mm Hg)
  Log Koa (Koawin est  ): 8.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E-006 
       Octanol/air (Koa) model:  8.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000122 
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  0.00652 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1435 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  395.2
      Log Koc:  2.597 

 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 = 0.583 (BCF = 3.827)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5713  hours   (238 days)
    Half-Life from Model Lake : 6.244E+004  hours   (2602 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.239           4.13         1000       
   Water     36.8            900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 759 hr

    Click to predict properties on the Chemicalize site


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