ChemSpider 2D Image | 1-(2-Methoxy-4-nitrophenyl)-3-(4-phenoxyphenyl)urea | C20H17N3O5

1-(2-Methoxy-4-nitrophenyl)-3-(4-phenoxyphenyl)urea

  • Molecular FormulaC20H17N3O5
  • Average mass379.366 Da
  • Monoisotopic mass379.116821 Da
  • ChemSpider ID2227120

More details:

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

1-(2-Methoxy-4-nitrophenyl)-3-(4-phenoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(2-Methoxy-4-nitrophenyl)-3-(4-phenoxyphenyl)urea [ACD/IUPAC Name]
1-(2-Méthoxy-4-nitrophényl)-3-(4-phénoxyphényl)urée [French] [ACD/IUPAC Name]
Urea, N-(2-methoxy-4-nitrophenyl)-N'-(4-phenoxyphenyl)- [ACD/Index Name]
[(2-methoxy-4-nitrophenyl)amino]-N-(4-phenoxyphenyl)carboxamide
1-(2-methoxy-4-nitro-phenyl)-3-(4-phenoxyphenyl)urea
1-(2-Methoxy-4-nitro-phenyl)-3-(4-phenoxy-phenyl)-urea
3-(2-METHOXY-4-NITROPHENYL)-1-(4-PHENOXYPHENYL)UREA
MFCD05988929
N-(2-methoxy-4-nitrophenyl)-N'-(4-phenoxyphenyl)urea

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

ZINC05060427 [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: 479.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 243.8±28.7 °C
    Index of Refraction: 1.683
    Molar Refractivity: 104.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2386.47
    ACD/KOC (pH 5.5): 9107.37
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2386.10
    ACD/KOC (pH 7.4): 9105.97
    Polar Surface Area: 105 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 276.3±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-012  (Modified Grain method)
    Subcooled liquid VP: 1.15E-009 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):  0.08231
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00086035 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 :   5.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.499E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -13.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6538
   Biowin2 (Non-Linear Model)     :   0.8036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0970  (months      )
   Biowin4 (Primary Survey Model) :   3.3511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1146
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0285
 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):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 19.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  3.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0196 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.618E+004
      Log Koc:  4.209 

 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 = 3.536 (BCF = 3433)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.011E+012  hours   (8.38E+010 days)
    Half-Life from Model Lake : 2.194E+013  hours   (9.142E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       2.21e-006       4.84         1000       
   Water     4.05            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  34.7            1.3e+004     0          
     Persistence Time: 4.29e+003 hr

    Click to predict properties on the Chemicalize site


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