ChemSpider 2D Image | 4-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]morpholine | C16H20N2O

4-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]morpholine

  • Molecular FormulaC16H20N2O
  • Average mass256.343 Da
  • Monoisotopic mass256.157562 Da
  • ChemSpider ID1416309

More details:






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

4-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]morpholin [German] [ACD/IUPAC Name]
4-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]morpholine [ACD/IUPAC Name]
4-[4-(2,5-Diméthyl-1H-pyrrol-1-yl)phényl]morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]- [ACD/Index Name]
340318-88-9 [RN]
4-[4-(2,5-dimethylpyrrol-1-yl)phenyl]morpholine
4-[4-(2,5-Dimethyl-pyrrol-1-yl)-phenyl]-morpholine
AC1LY1YX
AGN-PC-0K9BL3
CHEMBL1506076
More...

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

AO-081/15045987 [DBID]
MLS000111760 [DBID]
SMR000107681 [DBID]
ZINC02174370 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 423.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 209.8±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 77.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 201.62
ACD/KOC (pH 5.5): 1547.19
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 204.31
ACD/KOC (pH 7.4): 1567.79
Polar Surface Area: 17 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 231.0±7.0 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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-006  (Modified Grain method)
    Subcooled liquid VP: 3.37E-005 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):  21.16
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  391.88 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.730E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -9.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1822
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2195  (months      )
   Biowin4 (Primary Survey Model) :   3.0431  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0773
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2922
 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):  0.00449 Pa (3.37E-005 mm Hg)
  Log Koa (Koawin est  ): 13.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000668 
       Octanol/air (Koa) model:  4.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0507 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.0910 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.995 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1796
      Log Koc:  3.254 

 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 = 2.017 (BCF = 103.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.145E+008  hours   (8.938E+006 days)
    Half-Life from Model Lake :  2.34E+009  hours   (9.75E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       2.16e-005       0.933        1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.85            1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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