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ChemSpider 2D Image | ethyl 3-phenyl-1,2,4-oxadiazole-5-carboxylate | C11H10N2O3

ethyl 3-phenyl-1,2,4-oxadiazole-5-carboxylate

  • Molecular FormulaC11H10N2O3
  • Average mass218.209 Da
  • Monoisotopic mass218.069138 Da
  • ChemSpider ID4964066

More details:






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

1,2,4-Oxadiazole-5-carboxylic acid, 3-phenyl-, ethyl ester [ACD/Index Name]
37760-54-6 [RN]
3-Phényl-1,2,4-oxadiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-phenyl-[1,2,4]oxadiazole-5-carboxylate
ethyl 3-phenyl-1,2,4-oxadiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-3-phenyl-1,2,4-oxadiazol-5-carboxylat [German] [ACD/IUPAC Name]
2-Amino-4-isopropyl-thiazole-5- carboxylic acid ethyl ester
3-PHENYL-[1,2,4]OXADIAZOLE-5-CARBOXYLIC ACID
3-Phenyl-[1,2,4]oxadiazole-5-carboxylic acid ethyl
3-Phenyl-[1,2,4]oxadiazole-5-carboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02507040 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 342.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 161.2±23.2 °C
    Index of Refraction: 1.537
    Molar Refractivity: 55.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.90
    ACD/KOC (pH 5.5): 327.31
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.90
    ACD/KOC (pH 7.4): 327.31
    Polar Surface Area: 65 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 178.4±3.0 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) =  1.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  336.14  (Adapted Stein & Brown method)
        Melting Pt (deg C):  117.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.44E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000281 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):  1621
           log Kow used: 1.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3556.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.54E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.093E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.56  (KowWin est)
      Log Kaw used:  -6.201  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.761
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9459
       Biowin2 (Non-Linear Model)     :   0.9969
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8792  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7668  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4976
       Biowin6 (MITI Non-Linear Model):   0.4309
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6954
     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):  0.0375 Pa (0.000281 mm Hg)
      Log Koa (Koawin est  ): 7.761
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.01E-005 
           Octanol/air (Koa) model:  1.42E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00288 
           Mackay model           :  0.00636 
           Octanol/air (Koa) model:  0.00113 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   9.0490 E-12 cm3/molecule-sec
          Half-Life =     1.182 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    14.184 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00462 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  317.4
          Log Koc:  2.502 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.505 (BCF = 3.199)
           log Kow used: 1.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.616E+004  hours   (2340 days)
        Half-Life from Model Lake : 6.128E+005  hours   (2.553E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.99  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.90  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       0.283           28.4         1000       
       Water     29.3            360          1000       
       Soil      70.3            720          1000       
       Sediment  0.072           3.24e+003    0          
         Persistence Time: 613 hr
    
    
    
    
                        

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