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

2-(4-Nitrophenyl)-5-[(2-phenylethyl)amino]-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC18H14N4O3
  • Average mass334.329 Da
  • Monoisotopic mass334.106598 Da
  • ChemSpider ID818258

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

2-(4-Nitrophenyl)-5-[(2-phenylethyl)amino]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-(4-Nitrophenyl)-5-[(2-phenylethyl)amino]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-(4-Nitrophényl)-5-[(2-phényléthyl)amino]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-(4-nitrophenyl)-5-[(2-phenylethyl)amino]- [ACD/Index Name]
2-(4-nitrophenyl)-5-(2-phenylethylamino)-1,3-oxazole-4-carbonitrile
2-(4-nitrophenyl)-5-(phenethylamino)oxazole-4-carbonitrile
2-(4-Nitro-phenyl)-5-phenethylamino-oxazole-4-carbonitrile
613649-85-7 [RN]
AC1LIXLH
AGN-PC-0JYBPO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00535932 [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: 604.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.2±34.3 °C
    Index of Refraction: 1.652
    Molar Refractivity: 90.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.02
    ACD/KOC (pH 5.5): 690.89
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.02
    ACD/KOC (pH 7.4): 690.89
    Polar Surface Area: 108 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 70.6±5.0 dyne/cm
    Molar Volume: 246.1±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) =  3.72

 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):  1.127
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.720E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -13.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5393
   Biowin2 (Non-Linear Model)     :   0.7039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0206  (months      )
   Biowin4 (Primary Survey Model) :   3.0198  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4885
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3923
 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  ): 16.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  1.84E+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 =  26.0898 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.920 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    :  6.897E+004
      Log Koc:  4.839 

 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 = 2.167 (BCF = 146.8)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.261E+011  hours   (2.609E+010 days)
    Half-Life from Model Lake :  6.83E+012  hours   (2.846E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       4.11e-007       9.84         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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