ChemSpider 2D Image | 4-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-nitrophenyl]morpholine | C16H19N3O3

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

  • Molecular FormulaC16H19N3O3
  • Average mass301.340 Da
  • Monoisotopic mass301.142639 Da
  • ChemSpider ID2088810

More details:

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

4-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-nitrophenyl]morpholin [German] [ACD/IUPAC Name]
4-[4-(2,5-Dimethyl-1H-pyrrol-1-yl)-2-nitrophenyl]morpholine [ACD/IUPAC Name]
4-[4-(2,5-Diméthyl-1H-pyrrol-1-yl)-2-nitrophényl]morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[4-(2,5-dimethyl-1H-pyrrol-1-yl)-2-nitrophenyl]- [ACD/Index Name]
340318-90-3 [RN]
4-[4-(2,5-dimethylpyrrol-1-yl)-2-nitrophenyl]morpholine
4-[4-(2,5-Dimethyl-pyrrol-1-yl)-2-nitro-phenyl]-morpholine

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

ZINC04307474 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 483.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.3±28.7 °C
    Index of Refraction: 1.622
    Molar Refractivity: 83.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 264.42
    ACD/KOC (pH 5.5): 1885.70
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 264.43
    ACD/KOC (pH 7.4): 1885.79
    Polar Surface Area: 63 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 236.3±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.49E-006 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):  6.821
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.104E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -10.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1442
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9505  (months      )
   Biowin4 (Primary Survey Model) :   2.8698  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2524
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4108
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 14.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  35.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  1 

 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): 0.45 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2114
      Log Koc:  3.325 

 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 = 1.876 (BCF = 75.22)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.689E+009  hours   (1.12E+008 days)
    Half-Life from Model Lake : 2.933E+010  hours   (1.222E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       3.18e-006       0.933        1000       
   Water     9.51            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.561           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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