Found 1 result

Search term: JZJMXYOTSVLHAA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-Bromo-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]nicotinamide | C20H14BrN3O2

5-Bromo-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]nicotinamide

  • Molecular FormulaC20H14BrN3O2
  • Average mass408.248 Da
  • Monoisotopic mass407.026947 Da
  • ChemSpider ID1125750

More details:

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

3-Pyridinecarboxamide, 5-bromo-N-[3-(5-methyl-2-benzoxazolyl)phenyl]- [ACD/Index Name]
5-Brom-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]nicotinamid [German] [ACD/IUPAC Name]
5-Bromo-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]nicotinamide [ACD/IUPAC Name]
5-Bromo-N-[3-(5-méthyl-1,3-benzoxazol-2-yl)phényl]nicotinamide [French] [ACD/IUPAC Name]

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

ZINC01179519 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 475.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.2±28.7 °C
Index of Refraction: 1.701
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 556.22
ACD/KOC (pH 5.5): 3209.74
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 556.90
ACD/KOC (pH 7.4): 3213.70
Polar Surface Area: 68 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 269.4±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-013  (Modified Grain method)
    Subcooled liquid VP: 2.35E-010 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):  0.4412
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -15.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5531
   Biowin2 (Non-Linear Model)     :   0.0554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8177  (months      )
   Biowin4 (Primary Survey Model) :   3.2234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1189
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4168
 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):  3.13E-008 Pa (2.35E-010 mm Hg)
  Log Koa (Koawin est  ): 19.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.7 
       Octanol/air (Koa) model:  2.4E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7410 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.166E+005
      Log Koc:  5.336 

 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 = 2.717 (BCF = 521.7)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.719E+014  hours   (7.164E+012 days)
    Half-Life from Model Lake : 1.876E+015  hours   (7.816E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       1.95e-007       6.46         1000       
   Water     7.8             1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.7             1.3e+004     0          
     Persistence Time: 3.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement