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]
1-(2-methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea
249889-64-3 [RN]
SB 334867
SB-334867
Urea, N-(2-methyl-6-benzoxazolyl)-N'-1,5-naphthyridin-4-yl- [ACD/Index Name]
1-(2-Methyl-benzooxazol-6-yl)-3-[1,5]naphthyridin-4-yl-urea
MFCD06411602 [MDL number]
More...

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

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

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
       Ureas(substituted)

 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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