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ChemSpider 2D Image | N-(2-Nitrophenyl)-4-morpholinecarboxamide | C11H13N3O4

N-(2-Nitrophenyl)-4-morpholinecarboxamide

  • Molecular FormulaC11H13N3O4
  • Average mass251.239 Da
  • Monoisotopic mass251.090607 Da
  • ChemSpider ID2656114

More details:

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

36894-27-6 [RN]
4-Morpholinecarboxamide, N-(2-nitrophenyl)- [ACD/Index Name]
N-(2-Nitrophenyl)-4-morpholincarboxamid [German] [ACD/IUPAC Name]
N-(2-Nitrophenyl)-4-morpholinecarboxamide [ACD/IUPAC Name]
N-(2-Nitrophényl)-4-morpholinecarboxamide [French] [ACD/IUPAC Name]
N-(2-nitrophenyl)morpholine-4-carboxamide
4-morpholinecarboxamide, N-(2-nitrophenyl)
MFCD02974335 [MDL number]
morpholin-4-yl-N-(2-nitrophenyl)carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 496.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 254.0±28.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 63.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.62
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.01
    ACD/KOC (pH 5.5): 140.29
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 7.01
    ACD/KOC (pH 7.4): 140.26
    Polar Surface Area: 87 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 179.0±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-008  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  1507
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  698.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.939E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -10.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0245
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1096
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4970
 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):  0.000413 Pa (3.1E-006 mm Hg)
  Log Koa (Koawin est  ): 12.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  0.257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.208 
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1528 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.89
      Log Koc:  1.396 

 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 = 0.372 (BCF = 2.355)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.617E+009  hours   (6.737E+007 days)
    Half-Life from Model Lake : 1.764E+010  hours   (7.349E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       9.13e-006       5.44         1000       
   Water     34.9            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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