ChemSpider 2D Image | 2-(4-Morpholinylmethyl)aniline | C11H16N2O

2-(4-Morpholinylmethyl)aniline

  • Molecular FormulaC11H16N2O
  • Average mass192.258 Da
  • Monoisotopic mass192.126266 Da
  • ChemSpider ID4984996

More details:






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

2-(4-Morpholinylmethyl)anilin [German] [ACD/IUPAC Name]
2-(4-Morpholinylmethyl)aniline [ACD/IUPAC Name]
2-(4-Morpholinylméthyl)aniline [French] [ACD/IUPAC Name]
2-(morpholin-4-ylmethyl)aniline
Benzenamine, 2-(4-morpholinylmethyl)- [ACD/Index Name]
[95539-61-0]
1-amino-2-(N-morpholinomethyl)benzene
2-​(morpholin-​4-​ylmethyl)​aniline
2-(4-Morpholinylmethyl)phenylamine
2-(morpholin-4-ylmethyl)phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04114505 [DBID]
BAS 12433602 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 321.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 147.9±23.7 °C
Index of Refraction: 1.589
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.11
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.68
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 38.84
Polar Surface Area: 38 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 169.1±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000112  (Modified Grain method)
    Subcooled liquid VP: 0.00059 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):  2.043e+005
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7969e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -9.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1304
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1642  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0448
   Biowin6 (MITI Non-Linear Model):   0.0199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6429
 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):  0.0787 Pa (0.00059 mm Hg)
  Log Koa (Koawin est  ): 9.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-005 
       Octanol/air (Koa) model:  0.00232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00138 
       Mackay model           :  0.00304 
       Octanol/air (Koa) model:  0.156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.6527 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.440 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.99
      Log Koc:  1.857 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+008  hours   (4.737E+006 days)
    Half-Life from Model Lake :  1.24E+009  hours   (5.168E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.77e-005       0.915        1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 996 hr




                    

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