ChemSpider 2D Image | 3-(2-Chlorophenyl)-5-[(E)-2-(dimethylamino)vinyl]-1,2-oxazole-4-carbonitrile | C14H12ClN3O

3-(2-Chlorophenyl)-5-[(E)-2-(dimethylamino)vinyl]-1,2-oxazole-4-carbonitrile

  • Molecular FormulaC14H12ClN3O
  • Average mass273.718 Da
  • Monoisotopic mass273.066895 Da
  • ChemSpider ID1218551

  • Double-bond stereo - Double-bond stereo

More details:

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

3-(2-Chlorophenyl)-5-[(E)-2-(dimethylamino)vinyl]-1,2-oxazole-4-carbonitrile [ACD/IUPAC Name]
3-(2-Chlorophényl)-5-[(E)-2-(diméthylamino)vinyl]-1,2-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-(2-Chlorphenyl)-5-[(E)-2-(dimethylamino)vinyl]-1,2-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
4-Isoxazolecarbonitrile, 3-(2-chlorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]- [ACD/Index Name]
3-(2-chlorophenyl)-5-[(E)-2-(dimethylamino)ethenyl]-1,2-oxazole-4-carbonitrile
3-(2-chlorophenyl)-5-[2-(dimethylamino)vinyl]-4-isoxazolecarbonitrile
320424-80-4 [RN]
MFCD00127235 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 491.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 250.9±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 73.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 10.21
    ACD/KOC (pH 5.5): 111.42
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 55.62
    ACD/KOC (pH 7.4): 607.08
    Polar Surface Area: 53 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 59.1±5.0 dyne/cm
    Molar Volume: 211.2±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-007  (Modified Grain method)
    Subcooled liquid VP: 9.96E-006 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):  1274
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.96 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -9.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5366
   Biowin2 (Non-Linear Model)     :   0.3840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0505  (months      )
   Biowin4 (Primary Survey Model) :   2.9343  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0631
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3290
 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):  0.00133 Pa (9.96E-006 mm Hg)
  Log Koa (Koawin est  ): 11.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00226 
       Octanol/air (Koa) model:  0.0573 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0754 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.3331 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 116.8931 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.143 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.098 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.417E+004
      Log Koc:  4.383 

 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 = 0.994 (BCF = 9.856)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.835E+007  hours   (2.431E+006 days)
    Half-Life from Model Lake : 6.366E+008  hours   (2.652E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.000119        2.1          1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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