ChemSpider 2D Image | 1-(4-Morpholinyl)-3-(4-nitrophenyl)urea | C11H14N4O4

1-(4-Morpholinyl)-3-(4-nitrophenyl)urea

  • Molecular FormulaC11H14N4O4
  • Average mass266.253 Da
  • Monoisotopic mass266.101501 Da
  • ChemSpider ID2230378

More details:

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

1-(4-Morpholinyl)-3-(4-nitrophenyl)harnstoff [German] [ACD/IUPAC Name]
1-(4-Morpholinyl)-3-(4-nitrophenyl)urea [ACD/IUPAC Name]
1-(4-Morpholinyl)-3-(4-nitrophényl)urée [French] [ACD/IUPAC Name]
Urea, N-4-morpholinyl-N'-(4-nitrophenyl)- [ACD/Index Name]
1-(MORPHOLIN-4-YL)-3-(4-NITROPHENYL)UREA
1-morpholin-4-yl-3-(4-nitrophenyl)urea
1-Morpholin-4-yl-3-(4-nitro-phenyl)-urea
MFCD05991544
N-4-morpholinyl-N'-(4-nitrophenyl)urea
N-morpholin-4-yl[(4-nitrophenyl)amino]carboxamide

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

ZINC05042031 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.621
    Molar Refractivity: 66.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.31
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 2.63
    ACD/KOC (pH 5.5): 69.51
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 2.63
    ACD/KOC (pH 7.4): 69.46
    Polar Surface Area: 99 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 64.6±5.0 dyne/cm
    Molar Volume: 190.4±5.0 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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-008  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  5595
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0119e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.872E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -14.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0316
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5273
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (Koawin est  ): 14.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.1504 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.05
      Log Koc:  1.644 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.685E+012  hours   (3.619E+011 days)
    Half-Life from Model Lake : 9.475E+013  hours   (3.948E+012 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       2.76e-009       3.16         1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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