ChemSpider 2D Image | 5-(2-Chloro-benzylamino)-2-(4-methoxy-phenoxymethyl)-oxazole-4-carbonitrile | C19H16ClN3O3

5-(2-Chloro-benzylamino)-2-(4-methoxy-phenoxymethyl)-oxazole-4-carbonitrile

  • Molecular FormulaC19H16ClN3O3
  • Average mass369.802 Da
  • Monoisotopic mass369.088013 Da
  • ChemSpider ID921224

More details:

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

4-Oxazolecarbonitrile, 5-[[(2-chlorophenyl)methyl]amino]-2-[(4-methoxyphenoxy)methyl]- [ACD/Index Name]
5-(2-Chloro-benzylamino)-2-(4-methoxy-phenoxymethyl)-oxazole-4-carbonitrile
5-[(2-Chlorbenzyl)amino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-[(2-Chlorobenzyl)amino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-[(2-Chlorobenzyl)amino]-2-[(4-méthoxyphénoxy)méthyl]-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-[(2-chlorophenyl)methylamino]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
5-{[(2-chlorophenyl)methyl]amino}-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carbonitrile
606949-48-8 [RN]
AC1LL81Z
AGN-PC-0K08KX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05509811 [DBID]
NCGC00101600-01 [DBID]
ZINC00794768 [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: 569.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.4±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 96.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 204.42
    ACD/KOC (pH 5.5): 1568.46
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 204.42
    ACD/KOC (pH 7.4): 1568.46
    Polar Surface Area: 80 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 63.5±5.0 dyne/cm
    Molar Volume: 273.7±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-010  (Modified Grain method)
    Subcooled liquid VP: 6.13E-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):  1.279
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.812E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -13.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7261
   Biowin2 (Non-Linear Model)     :   0.9515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8418  (months      )
   Biowin4 (Primary Survey Model) :   3.1295  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1227
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3457
 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):  8.17E-006 Pa (6.13E-008 mm Hg)
  Log Koa (Koawin est  ): 17.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  4.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5855 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.893E+004
      Log Koc:  4.461 

 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 = 2.275 (BCF = 188.6)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.264E+012  hours   (5.265E+010 days)
    Half-Life from Model Lake : 1.379E+013  hours   (5.744E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       8.68e-008       5.76         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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