ChemSpider 2D Image | 5-[(4-Methylbenzyl)amino]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile | C18H14N4O3

5-[(4-Methylbenzyl)amino]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC18H14N4O3
  • Average mass334.329 Da
  • Monoisotopic mass334.106598 Da
  • ChemSpider ID653498

More details:

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

4-Oxazolecarbonitrile, 5-[[(4-methylphenyl)methyl]amino]-2-(4-nitrophenyl)- [ACD/Index Name]
5-[(4-Methylbenzyl)amino]-2-(4-nitrophenyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-[(4-Methylbenzyl)amino]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-[(4-Méthylbenzyl)amino]-2-(4-nitrophényl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
391219-08-2 [RN]
5-(4-Methyl-benzylamino)-2-(4-nitro-phenyl)-oxazole-4-carbonitrile
5-[(4-methylphenyl)methylamino]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile

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

EU-0067924 [DBID]
ZINC00192200 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 574.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.1±32.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 90.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 110.60
    ACD/KOC (pH 5.5): 1010.49
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 110.60
    ACD/KOC (pH 7.4): 1010.49
    Polar Surface Area: 108 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 70.4±5.0 dyne/cm
    Molar Volume: 245.7±5.0 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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-010  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  1.82
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.019E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -13.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4113
   Biowin2 (Non-Linear Model)     :   0.2822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9986  (months      )
   Biowin4 (Primary Survey Model) :   3.0149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5046
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7983
 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):  3.35E-006 Pa (2.51E-008 mm Hg)
  Log Koa (Koawin est  ): 16.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  1.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4357 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.057E+004
      Log Koc:  4.782 

 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 = 1.979 (BCF = 95.26)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.539E+011  hours   (3.141E+010 days)
    Half-Life from Model Lake : 8.224E+012  hours   (3.427E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       3.47e-007       10.5         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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