ChemSpider 2D Image | 1-[2-(1H-Indol-3-yl)ethyl]-3-phenylurea | C17H17N3O

1-[2-(1H-Indol-3-yl)ethyl]-3-phenylurea

  • Molecular FormulaC17H17N3O
  • Average mass279.336 Da
  • Monoisotopic mass279.137177 Da
  • ChemSpider ID636419

More details:

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

1-[2-(1H-Indol-3-yl)ethyl]-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-[2-(1H-Indol-3-yl)ethyl]-3-phenylurea [ACD/IUPAC Name]
1-[2-(1H-Indol-3-yl)éthyl]-3-phénylurée [French] [ACD/IUPAC Name]
N-[2-(1H-indol-3-yl)ethyl]-N'-phenylurea
Urea, N-[2-(1H-indol-3-yl)ethyl]-N'-phenyl- [ACD/Index Name]
1-[2-(1H-Indol-3-yl)-ethyl]-3-phenyl-urea
3-[2-(1H-indol-3-yl)ethyl]-1-phenylurea
32585-51-6 [RN]
AC1LE1C1
AGN-PC-0JVK15
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06348221 [DBID]
ChemDiv3_011925 [DBID]
EU-0016351 [DBID]
MLS000067867 [DBID]
SMR000122486 [DBID]
ZINC00139516 [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: 492.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.8±26.5 °C
    Index of Refraction: 1.701
    Molar Refractivity: 85.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 149.29
    ACD/KOC (pH 5.5): 1252.49
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 149.28
    ACD/KOC (pH 7.4): 1252.45
    Polar Surface Area: 57 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 221.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-010  (Modified Grain method)
    Subcooled liquid VP: 6.76E-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):  18.91
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7409 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 :   7.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.619E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -12.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7973
   Biowin2 (Non-Linear Model)     :   0.8051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0430
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0042
 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):  9.01E-006 Pa (6.76E-008 mm Hg)
  Log Koa (Koawin est  ): 15.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.333 
       Octanol/air (Koa) model:  2.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.5169 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.953E+004
      Log Koc:  4.291 

 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 = 1.943 (BCF = 87.8)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+011  hours   (5.234E+009 days)
    Half-Life from Model Lake :  1.37E+012  hours   (5.71E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       1.09e-006       1.03         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.72            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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