ChemSpider 2D Image | 1-(3,4-Dichlorophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethyl]urea | C18H17Cl2N3O

1-(3,4-Dichlorophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethyl]urea

  • Molecular FormulaC18H17Cl2N3O
  • Average mass362.253 Da
  • Monoisotopic mass361.074860 Da
  • ChemSpider ID1531044

More details:

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

1-(3,4-Dichlorophenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethyl]urea [ACD/IUPAC Name]
1-(3,4-Dichlorophényl)-3-[2-(5-méthyl-1H-indol-3-yl)éthyl]urée [French] [ACD/IUPAC Name]
1-(3,4-Dichlorphenyl)-3-[2-(5-methyl-1H-indol-3-yl)ethyl]harnstoff [German] [ACD/IUPAC Name]
Urea, N-(3,4-dichlorophenyl)-N'-[2-(5-methyl-1H-indol-3-yl)ethyl]- [ACD/Index Name]
1-(3,4-Dichloro-phenyl)-3-[2-(5-methyl-1H-indol-3-yl)-ethyl]-urea
775290-23-8 [RN]
N-(3,4-dichlorophenyl){[2-(5-methylindol-3-yl)ethyl]amino}carboxamide
N-(3,4-dichlorophenyl)-N'-[2-(5-methyl-1H-indol-3-yl)ethyl]urea

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

ZINC02431036 [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: 545.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 283.9±30.1 °C
    Index of Refraction: 1.693
    Molar Refractivity: 100.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4627.20
    ACD/KOC (pH 5.5): 14629.43
    ACD/LogD (pH 7.4): 5.13
    ACD/BCF (pH 7.4): 4627.03
    ACD/KOC (pH 7.4): 14628.88
    Polar Surface Area: 57 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 261.2±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-011  (Modified Grain method)
    Subcooled liquid VP: 3.87E-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):  0.1651
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043814 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 :   4.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.333E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -12.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3196
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8357  (months      )
   Biowin4 (Primary Survey Model) :   2.8573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2605
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1040
 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):  5.16E-007 Pa (3.87E-009 mm Hg)
  Log Koa (Koawin est  ): 17.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81 
       Octanol/air (Koa) model:  2.37E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.7565 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.472E+004
      Log Koc:  4.928 

 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 = 3.357 (BCF = 2277)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.361E+011  hours   (9.837E+009 days)
    Half-Life from Model Lake : 2.576E+012  hours   (1.073E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       5.76e-006       1.19         1000       
   Water     5.03            1.44e+003    1000       
   Soil      67.7            2.88e+003    1000       
   Sediment  27.3            1.3e+004     0          
     Persistence Time: 3.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement