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ChemSpider 2D Image | 2-[3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropyl]-5-(4-morpholinyl)-1,3-oxazole-4-carbonitrile | C15H17Cl2N3O2

2-[3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropyl]-5-(4-morpholinyl)-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC15H17Cl2N3O2
  • Average mass342.220 Da
  • Monoisotopic mass341.069794 Da
  • ChemSpider ID12247446

More details:






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

2-[3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropyl]-5-(4-morpholinyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-[3-(2,2-Dichlorovinyl)-2,2-diméthylcyclopropyl]-5-(4-morpholinyl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-[3-(2,2-Dichlorovinyl)-2,2-dimethylcyclopropyl]-5-(morpholin-4-yl)-1,3-oxazole-4-carbonitrile
2-[3-(2,2-Dichlorvinyl)-2,2-dimethylcyclopropyl]-5-(4-morpholinyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
4-Oxazolecarbonitrile, 2-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-(4-morpholinyl)- [ACD/Index Name]
2-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-(morpholin-4-yl)-1,3-oxazole-4-carbonitrile
2-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile
2-[3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile
2-[3-(2,2-Dichloro-vinyl)-2,2-dimethyl-cyclopropyl]-5-morpholin-4-yl-oxazole-4-carbonitrile
874129-22-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 484.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.8±28.7 °C
    Index of Refraction: 1.589
    Molar Refractivity: 83.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 91.27
    ACD/KOC (pH 5.5): 880.68
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.28
    ACD/KOC (pH 7.4): 880.70
    Polar Surface Area: 62 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 57.9±5.0 dyne/cm
    Molar Volume: 247.5±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) =  3.39
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  407.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  169.33  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
        Subcooled liquid VP: 5.5E-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):  4.781
           log Kow used: 3.39 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  59.991 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Halides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.60E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.677E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.39  (KowWin est)
      Log Kaw used:  -9.508  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.898
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0130
       Biowin2 (Non-Linear Model)     :   0.0004
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4637  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.5679  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1593
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6142
     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):  0.000733 Pa (5.5E-006 mm Hg)
      Log Koa (Koawin est  ): 12.898
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00409 
           Octanol/air (Koa) model:  1.94 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.129 
           Mackay model           :  0.247 
           Octanol/air (Koa) model:  0.994 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  88.2033 E-12 cm3/molecule-sec
          Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.455 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
          Half-Life =    49.268 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1466
          Log Koc:  3.166 
    
     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 = 1.910 (BCF = 81.22)
           log Kow used: 3.39 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.425E+008  hours   (5.938E+006 days)
        Half-Life from Model Lake : 1.555E+009  hours   (6.478E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.76  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    10.60  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       1.66e-005       2.9          1000       
       Water     5.1             4.32e+003    1000       
       Soil      94.5            8.64e+003    1000       
       Sediment  0.408           3.89e+004    0          
         Persistence Time: 7.4e+003 hr
    
    
    
    
                        

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