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Search term: 635701-59-6 (Found by approved synonym)
ChemSpider 2D Image | CAY10734 | C23H25N3O3

CAY10734

  • Molecular FormulaC23H25N3O3
  • Average mass391.463 Da
  • Monoisotopic mass391.189606 Da
  • ChemSpider ID8605977

More details:

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

1-(4-(5-(4-isobutylphenyl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acid
1-(4-{5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl}benzyl)azetidine-3-carboxylic acid
1-{4-[5-(4-Isobutylphenyl)-1,2,4-oxadiazol-3-yl]benzyl}-3-azetidincarbonsäure [German] [ACD/IUPAC Name]
1-{4-[5-(4-Isobutylphenyl)-1,2,4-oxadiazol-3-yl]benzyl}-3-azetidinecarboxylic acid [ACD/IUPAC Name]
1-{4-[5-(4-Isobutylphenyl)-1,2,4-oxadiazol-3-yl]benzyl}azetidine-3-carboxylic acid
3-Azetidinecarboxylic acid, 1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]- [ACD/Index Name]
635701-59-6 [RN]
Acide 1-{4-[5-(4-isobutylphényl)-1,2,4-oxadiazol-3-yl]benzyl}-3-azétidinecarboxylique [French] [ACD/IUPAC Name]
CAY10734
compound 26 [PMID: 16190743]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 565.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 296.1±32.9 °C
    Index of Refraction: 1.601
    Molar Refractivity: 109.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 4.27
    ACD/KOC (pH 5.5): 19.40
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 3.52
    ACD/KOC (pH 7.4): 15.99
    Polar Surface Area: 79 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 318.6±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-015  (Modified Grain method)
    Subcooled liquid VP: 8.79E-012 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):  2.238
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.871E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -13.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4833
   Biowin2 (Non-Linear Model)     :   0.0278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3998
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4701
 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):  1.17E-009 Pa (8.79E-012 mm Hg)
  Log Koa (Koawin est  ): 14.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E+003 
       Octanol/air (Koa) model:  144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9289 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.225E+004
      Log Koc:  4.965 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+012  hours   (5.672E+010 days)
    Half-Life from Model Lake : 1.485E+013  hours   (6.187E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00279         5.47         1000       
   Water     36.4            900          1000       
   Soil      63.5            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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