ChemSpider 2D Image | 1-(4-Chlorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea | C18H18ClN3O2

1-(4-Chlorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea

  • Molecular FormulaC18H18ClN3O2
  • Average mass343.807 Da
  • Monoisotopic mass343.108765 Da
  • ChemSpider ID1215479

More details:






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

1-(4-Chlorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea [ACD/IUPAC Name]
1-(4-Chlorophényl)-3-[2-(5-méthoxy-1H-indol-3-yl)éthyl]urée [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-(4-chlorophenyl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]- [ACD/Index Name]
860786-97-6 [RN]
MFCD01260785 [MDL number]
N-(4-chlorophenyl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea

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

ZINC01385132 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 544.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 282.9±30.1 °C
    Index of Refraction: 1.680
    Molar Refractivity: 97.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1146.32
    ACD/KOC (pH 5.5): 5388.30
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1146.30
    ACD/KOC (pH 7.4): 5388.20
    Polar Surface Area: 66 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 256.9±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) =  4.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  526.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  225.13  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.09E-011  (Modified Grain method)
        Subcooled liquid VP: 5.71E-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):  1.897
           log Kow used: 4.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.32269 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 :   3.41E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.754E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.16  (KowWin est)
      Log Kaw used:  -13.856  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.016
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5880
       Biowin2 (Non-Linear Model)     :   0.2566
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0998  (months      )
       Biowin4 (Primary Survey Model) :   3.1949  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0494
       Biowin6 (MITI Non-Linear Model):   0.0066
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3270
     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):  7.61E-007 Pa (5.71E-009 mm Hg)
      Log Koa (Koawin est  ): 18.016
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.94 
           Octanol/air (Koa) model:  2.55E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 220.1435 E-12 cm3/molecule-sec
          Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.583 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.252E+004
          Log Koc:  4.353 
    
     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 = 2.502 (BCF = 317.7)
           log Kow used: 4.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.184E+012  hours   (1.327E+011 days)
        Half-Life from Model Lake : 3.473E+013  hours   (1.447E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              37.86  percent
        Total biodegradation:        0.38  percent
        Total sludge adsorption:    37.48  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       3.64e-007       1.17         1000       
       Water     8.28            1.44e+003    1000       
       Soil      88.1            2.88e+003    1000       
       Sediment  3.66            1.3e+004     0          
         Persistence Time: 2.97e+003 hr
    
    
    
    
                        

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