ChemSpider 2D Image | SB 334867 | C17H13N5O2

SB 334867

  • Molecular FormulaC17H13N5O2
  • Average mass319.317 Da
  • Monoisotopic mass319.106934 Da
  • ChemSpider ID5037182

More details:

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

1-(2-Methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)harnstoff [German] [ACD/IUPAC Name]
1-(2-Methyl-1,3-benzoxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea [ACD/IUPAC Name]
1-(2-Méthyl-1,3-benzoxazol-6-yl)-3-(1,5-naphtyridin-4-yl)urée [French] [ACD/IUPAC Name]
249889-64-3 [RN]
SB 334867
Urea, N-(2-methyl-6-benzoxazolyl)-N'-1,5-naphthyridin-4-yl- [ACD/Index Name]

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

NCGC00025327-01 [DBID]
Tocris-1960 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Soluble in DMSO Axon Medchem 2095
      Soluble to 100 mM in DMSO Tocris Bioscience 1960
      Soluble to 100 mM in DMSO with gentle warming Tocris Bioscience 1960
      Soluble to 100 mM in DMSO with gentle warming and to 10 mM in ethanol with gentle warming Tocris Bioscience 1960
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2095
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2095
      no pictogram Axon Medchem 2095
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2095
      Warning Axon Medchem 2095
    • Bio Activity:

      SB-334867 free base is a selective non-peptide orexin OX1 receptor antagonist with a pKb value of 7.2. MedChem Express

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

Density: 1.5±0.1 g/cm3
Boiling Point: 450.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.2±24.6 °C
Index of Refraction: 1.794
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.02
ACD/KOC (pH 5.5): 396.12
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.38
ACD/KOC (pH 7.4): 426.23
Polar Surface Area: 93 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 79.4±3.0 dyne/cm
Molar Volume: 216.8±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-011  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  1.456
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6345 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -18.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6502
   Biowin2 (Non-Linear Model)     :   0.2792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4187  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1306
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  7.09E-007 Pa (5.32E-009 mm Hg)
  Log Koa (Koawin est  ): 22.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23 
       Octanol/air (Koa) model:  3.33E+009 
   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 = 140.2813 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.915 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    :  8.226E+005
      Log Koc:  5.915 

 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 = 1.737 (BCF = 54.51)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.009E+017  hours   (1.67E+016 days)
    Half-Life from Model Lake : 4.373E+018  hours   (1.822E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       4.93e-012       1.83         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.403           8.1e+003     0          
     Persistence Time: 1.8e+003 hr


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