ChemSpider 2D Image | SB-200646 | C15H14N4O

SB-200646

  • Molecular FormulaC15H14N4O
  • Average mass266.298 Da
  • Monoisotopic mass266.116760 Da
  • ChemSpider ID112592

More details:

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

1-(1-Methyl-1H-indol-5-yl)-3-(3-pyridinyl)harnstoff [German] [ACD/IUPAC Name]
1-(1-Methyl-1H-indol-5-yl)-3-(3-pyridinyl)urea [ACD/IUPAC Name]
1-(1-Méthyl-1H-indol-5-yl)-3-(3-pyridinyl)urée [French] [ACD/IUPAC Name]
1-(1-Methyl-1H-indol-5-yl)-3-(pyridin-3-yl)urea
1-(1-Methyl-1H-indol-5-yl)-3-pyridin-3-ylurea
143797-63-1 [RN]
3-(1-methyl-1H-indol-5-yl)-1-(pyridin-3-yl)urea
3-(1-methylindol-5-yl)-1-(pyridin-3-yl)urea
SB-200646 [Wiki]
Urea, N-(1-methyl-1H-indol-5-yl)-N'-3-pyridinyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SB 200646 [DBID]
C11739 [DBID]
NCGC00025128-01 [DBID]
S0568_SIGMA [DBID]
Tocris-1371 [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: 390.9±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 190.2±20.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 77.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 22.61
    ACD/KOC (pH 5.5): 287.64
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.26
    ACD/KOC (pH 7.4): 435.94
    Polar Surface Area: 59 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 209.9±7.0 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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-009  (Modified Grain method)
    Subcooled liquid VP: 3.27E-007 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):  174.8
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.512 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 :   5.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -13.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4662
   Biowin2 (Non-Linear Model)     :   0.0823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0392
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5387
 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):  4.36E-005 Pa (3.27E-007 mm Hg)
  Log Koa (Koawin est  ): 16.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0688 
       Octanol/air (Koa) model:  2.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.713 
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.2307 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.238E+004
      Log Koc:  4.093 

 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 = 1.139 (BCF = 13.79)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.873E+012  hours   (7.806E+010 days)
    Half-Life from Model Lake : 2.044E+013  hours   (8.515E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       1.94e-008       1.23         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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