ChemSpider 2D Image | 1-(2,4-Dimethoxyphenyl)-3-[4-(4-morpholinylcarbonyl)phenyl]urea | C20H23N3O5

1-(2,4-Dimethoxyphenyl)-3-[4-(4-morpholinylcarbonyl)phenyl]urea

  • Molecular FormulaC20H23N3O5
  • Average mass385.414 Da
  • Monoisotopic mass385.163757 Da
  • ChemSpider ID4969724

More details:

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

1-(2,4-Dimethoxyphenyl)-3-[4-(4-morpholinylcarbonyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-(2,4-Dimethoxyphenyl)-3-[4-(4-morpholinylcarbonyl)phenyl]urea [ACD/IUPAC Name]
1-(2,4-Diméthoxyphényl)-3-[4-(4-morpholinylcarbonyl)phényl]urée [French] [ACD/IUPAC Name]
Urea, N-(2,4-dimethoxyphenyl)-N'-[4-(4-morpholinylcarbonyl)phenyl]- [ACD/Index Name]
1-(2,4-dimethoxyphenyl)-3-[4-(morpholin-4-ylcarbonyl)phenyl]urea
1-(2,4-dimethoxyphenyl)-3-[4-(morpholine-4-carbonyl)phenyl]urea
1-(2,4-Dimethoxy-phenyl)-3-[4-(morpholine-4-carbonyl)-phenyl]-urea
893324-82-8 [RN]
MFCD04290453
N-(2,4-dimethoxyphenyl)-N'-[4-(4-morpholinylcarbonyl)phenyl]urea

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

ZINC06726842 [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: 516.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 265.9±30.1 °C
    Index of Refraction: 1.636
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.17
    ACD/KOC (pH 5.5): 330.04
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.16
    ACD/KOC (pH 7.4): 330.02
    Polar Surface Area: 89 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 294.0±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-012  (Modified Grain method)
    Subcooled liquid VP: 7.26E-010 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):  205.7
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4644 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 :   5.28E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.136E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -18.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6907
   Biowin2 (Non-Linear Model)     :   0.7849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1683  (months      )
   Biowin4 (Primary Survey Model) :   3.6416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2213
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9402
 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):  9.68E-008 Pa (7.26E-010 mm Hg)
  Log Koa (Koawin est  ): 20.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31 
       Octanol/air (Koa) model:  3.44E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.4806 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.909 Min
   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    :  143.6
      Log Koc:  2.157 

 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 = 0.439 (BCF = 2.745)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.177E+017  hours   (9.071E+015 days)
    Half-Life from Model Lake : 2.375E+018  hours   (9.895E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       9.6e-011        0.997        1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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