ChemSpider 2D Image | 4-(2-Methoxyethoxy)aniline | C9H13NO2

4-(2-Methoxyethoxy)aniline

  • Molecular FormulaC9H13NO2
  • Average mass167.205 Da
  • Monoisotopic mass167.094635 Da
  • ChemSpider ID3104349

More details:






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

4-(2-Methoxyethoxy)anilin [German] [ACD/IUPAC Name]
4-(2-Methoxyethoxy)aniline [ACD/IUPAC Name]
4-(2-Méthoxyéthoxy)aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(2-methoxyethoxy)- [ACD/Index Name]
[33311-29-4]
[4-(2-methoxyethoxy)phenyl]amine
33311-29-4 [RN]
4-(2-methoxyethoxy)aniline hydrochloride
4-(2-METHOXYETHOXY)ANILINE|4-(2-METHOXYETHOXY)ANILINE
4-(2-methoxyethoxy)benzenamine
More...

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

MFCD03004838 [DBID]
CCRIS 4693 [DBID]
ZINC02030300 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-31265]
    • Safety:

      20/21/22 Novochemy [NC-31265]
      20/21/36/37/39 Novochemy [NC-31265]
      GHS07; GHS09 Novochemy [NC-31265]
      H332; H403 Novochemy [NC-31265]
      IRRITANT Matrix Scientific 022417
      P332+P313; P305+P351+P338 Novochemy [NC-31265]
      R52/53 Novochemy [NC-31265]
      Warning Novochemy [NC-31265]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 294.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 143.5±29.0 °C
Index of Refraction: 1.534
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 54.99
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.01
ACD/KOC (pH 7.4): 76.56
Polar Surface Area: 44 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 155.1±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00268  (Modified Grain method)
    Subcooled liquid VP: 0.00654 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):  1.118e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-009  atm-m3/mole
   Group Method:   3.79E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.274E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -7.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2187
   Biowin2 (Non-Linear Model)     :   0.0792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3858
   Biowin6 (MITI Non-Linear Model):   0.2782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0697
 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):  0.872 Pa (0.00654 mm Hg)
  Log Koa (Koawin est  ): 8.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-006 
       Octanol/air (Koa) model:  2.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000124 
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  0.00208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.9603 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0002 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.88
      Log Koc:  1.037 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.998E+005  hours   (8323 days)
    Half-Life from Model Lake : 2.179E+006  hours   (9.08E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0393          2.38         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0898          8.1e+003     0          
     Persistence Time: 904 hr




                    

Click to predict properties on the Chemicalize site






Advertisement