ChemSpider 2D Image | 1-[2-(5-Chloro-1H-indol-3-yl)ethyl]-3-phenylurea | C17H16ClN3O

1-[2-(5-Chloro-1H-indol-3-yl)ethyl]-3-phenylurea

  • Molecular FormulaC17H16ClN3O
  • Average mass313.781 Da
  • Monoisotopic mass313.098175 Da
  • ChemSpider ID1496544

More details:






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

1-[2-(5-Chlor-1H-indol-3-yl)ethyl]-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-[2-(5-Chloro-1H-indol-3-yl)ethyl]-3-phenylurea [ACD/IUPAC Name]
1-[2-(5-Chloro-1H-indol-3-yl)éthyl]-3-phénylurée [French] [ACD/IUPAC Name]
Urea, N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-phenyl- [ACD/Index Name]
{[2-(5-chloroindol-3-yl)ethyl]amino}-N-benzamide
1-[2-(5-Chloro-1H-indol-3-yl)-ethyl]-3-phenyl-urea
775290-80-7 [RN]
C17H16ClN3O
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-N'-phenylurea

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

ZINC02347389 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.7±30.1 °C
Index of Refraction: 1.704
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 765.72
ACD/KOC (pH 5.5): 4036.62
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 765.67
ACD/KOC (pH 7.4): 4036.36
Polar Surface Area: 57 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 232.9±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-010  (Modified Grain method)
    Subcooled liquid VP: 2.28E-008 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):  3.357
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62588 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 :   5.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.730E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -12.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5985
   Biowin2 (Non-Linear Model)     :   0.2523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2463  (months      )
   Biowin4 (Primary Survey Model) :   3.1660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1475
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3027
 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):  3.04E-006 Pa (2.28E-008 mm Hg)
  Log Koa (Koawin est  ): 16.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1.25E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.9510 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.164E+004
      Log Koc:  4.500 

 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 = 2.440 (BCF = 275.3)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.797E+011  hours   (7.489E+009 days)
    Half-Life from Model Lake : 1.961E+012  hours   (8.17E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       1.49e-006       1.5          1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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