ChemSpider 2D Image | 2-(2-Methoxyphenoxy)-N-methylethanamine | C10H15NO2

2-(2-Methoxyphenoxy)-N-methylethanamine

  • Molecular FormulaC10H15NO2
  • Average mass181.232 Da
  • Monoisotopic mass181.110275 Da
  • ChemSpider ID4985879

More details:

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

[2-(2-methoxyphenoxy)ethyl](methyl)amine
2-(2-Methoxyphenoxy)-N-methylethanamin [German] [ACD/IUPAC Name]
2-(2-Methoxyphenoxy)-N-methylethanamine [ACD/IUPAC Name]
2-(2-Méthoxyphénoxy)-N-méthyléthanamine [French] [ACD/IUPAC Name]
2-(2-Methoxyphenoxy)-N-methylethylamine
72955-82-9 [RN]
Ethanamine, 2-(2-methoxyphenoxy)-N-methyl- [ACD/Index Name]
[2-(2-methoxyphenoxy)ethyl]methylamine
[2-(2-Methoxy-phenoxy)-ethyl]-methyl-amine
[72955-82-9] [RN]

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

MFCD07400597 [DBID]
BAS 13704722 [DBID]
CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50299
      36/37/38 Alfa Aesar H50299
      H315-H319-H335 Alfa Aesar H50299
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50299
      Warning Alfa Aesar H50299
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50299

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

Density: 1.0±0.1 g/cm3
Boiling Point: 267.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 106.7±11.2 °C
Index of Refraction: 1.497
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): -1.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.45
Polar Surface Area: 30 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 179.3±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00716  (Modified Grain method)
    Subcooled liquid VP: 0.013 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):  6.067e+004
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-009  atm-m3/mole
   Group Method:   2.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.814E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -6.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.756
      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)    :   0.7292
   Biowin6 (MITI Non-Linear Model):   0.7375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8805
 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):  1.73 Pa (0.013 mm Hg)
  Log Koa (Koawin est  ): 7.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-006 
       Octanol/air (Koa) model:  1.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-005 
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  0.00112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.1051 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  303.1
      Log Koc:  2.482 

 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 = 0.165 (BCF = 1.464)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3219  hours   (134.1 days)
    Half-Life from Model Lake : 3.522E+004  hours   (1468 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.17            2.12         1000       
   Water     47.6            900          1000       
   Soil      52.1            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 619 hr

Click to predict properties on the Chemicalize site


Advertisement