ChemSpider 2D Image | 1-(4-Chloro-3-nitrophenyl)-3-(4-morpholinyl)urea | C11H13ClN4O4

1-(4-Chloro-3-nitrophenyl)-3-(4-morpholinyl)urea

  • Molecular FormulaC11H13ClN4O4
  • Average mass300.698 Da
  • Monoisotopic mass300.062531 Da
  • ChemSpider ID2059818

More details:

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

1-(4-Chlor-3-nitrophenyl)-3-(4-morpholinyl)harnstoff [German] [ACD/IUPAC Name]
1-(4-Chloro-3-nitrophenyl)-3-(4-morpholinyl)urea [ACD/IUPAC Name]
1-(4-Chloro-3-nitrophényl)-3-(4-morpholinyl)urée [French] [ACD/IUPAC Name]
Urea, N-(4-chloro-3-nitrophenyl)-N'-4-morpholinyl- [ACD/Index Name]
1-(4-chloro-3-nitrophenyl)-3-morpholin-4-ylurea
1-(4-Chloro-3-nitro-phenyl)-3-morpholin-4-yl-urea
3-(4-CHLORO-3-NITROPHENYL)-1-(MORPHOLIN-4-YL)UREA
680212-58-2 [RN]
MFCD00126423 [MDL number]
N-(4-chloro-3-nitrophenyl)-N'-morpholinourea

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

ZINC00161771 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.631
    Molar Refractivity: 71.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.02
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.71
    ACD/KOC (pH 5.5): 121.08
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.67
    ACD/KOC (pH 7.4): 120.37
    Polar Surface Area: 99 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 67.4±5.0 dyne/cm
    Molar Volume: 201.4±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-009  (Modified Grain method)
    Subcooled liquid VP: 4.4E-007 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):  998.8
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.236E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -14.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2304
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1498  (months      )
   Biowin4 (Primary Survey Model) :   3.1304  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6318
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8038
 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):  5.87E-005 Pa (4.4E-007 mm Hg)
  Log Koa (Koawin est  ): 15.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  1.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.9073 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.83
      Log Koc:  1.862 

 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 = 0.279 (BCF = 1.9)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+013  hours   (5.21E+011 days)
    Half-Life from Model Lake : 1.364E+014  hours   (5.683E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.87e-009       3.34         1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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