ChemSpider 2D Image | 5-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile | C19H15N3O3

5-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC19H15N3O3
  • Average mass333.341 Da
  • Monoisotopic mass333.111328 Da
  • ChemSpider ID814711

More details:

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

4-Oxazolecarbonitrile, 5-[(1,3-benzodioxol-5-ylmethyl)amino]-2-(3-methylphenyl)- [ACD/Index Name]
5-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-(3-methylphenyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-[(1,3-Benzodioxol-5-ylméthyl)amino]-2-(3-méthylphényl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-(1,3-benzodioxol-5-ylmethylamino)-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile
5-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-2-m-tolyl-oxazole-4-carbonitrile
797016-63-8 [RN]
AB01312514-01
AC1LIP0I
AGN-PC-0JY9FZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00528908 [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: 563.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.6±32.9 °C
    Index of Refraction: 1.662
    Molar Refractivity: 90.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.46
    ACD/KOC (pH 5.5): 648.07
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.46
    ACD/KOC (pH 7.4): 648.07
    Polar Surface Area: 80 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 69.6±5.0 dyne/cm
    Molar Volume: 243.1±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):  492.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-010  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  2.802
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.529E-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:  -13.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9806
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0541  (months      )
   Biowin4 (Primary Survey Model) :   3.2789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0879
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2528
 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):  5.75E-006 Pa (4.31E-008 mm Hg)
  Log Koa (Koawin est  ): 17.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  7.52E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.8464 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.636E+004
      Log Koc:  4.214 

 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 = 146.9)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.551E+012  hours   (1.063E+011 days)
    Half-Life from Model Lake : 2.783E+013  hours   (1.16E+012 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       5.84e-008       3.52         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

    Click to predict properties on the Chemicalize site


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