ChemSpider 2D Image | 2-(4-Butylcyclohexyl)-5-(4-heptylphenyl)-1,3,4-oxadiazole | C25H38N2O

2-(4-Butylcyclohexyl)-5-(4-heptylphenyl)-1,3,4-oxadiazole

  • Molecular FormulaC25H38N2O
  • Average mass382.582 Da
  • Monoisotopic mass382.298401 Da
  • ChemSpider ID2133910

More details:

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

1,3,4-Oxadiazole, 2-(4-butylcyclohexyl)-5-(4-heptylphenyl)- [ACD/Index Name]
2-(4-Butyl-cyclohexyl)-5-(4-heptyl-phenyl)-[1,3,4]oxadiazole
2-(4-Butylcyclohexyl)-5-(4-heptylphenyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-(4-Butylcyclohexyl)-5-(4-heptylphenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(4-Butylcyclohexyl)-5-(4-heptylphényl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
300718-89-2 [RN]
AC1MEO02
AGN-PC-0KM687
AKOS001590310
AMQDYLVNHDQQON-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40104706 [DBID]
BAS 00228853 [DBID]
ZINC08435481 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 501.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 231.3±22.1 °C
    Index of Refraction: 1.508
    Molar Refractivity: 116.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 8.36
    ACD/LogD (pH 5.5): 8.47
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 965407.56
    ACD/LogD (pH 7.4): 8.47
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 965407.56
    Polar Surface Area: 39 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 391.1±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) =  8.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-010  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  9.86e-005
       log Kow used: 8.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8046e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.90  (KowWin est)
  Log Kaw used:  -3.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8916
   Biowin2 (Non-Linear Model)     :   0.9181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8007  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0288
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7761
 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):  3.48E-006 Pa (2.61E-008 mm Hg)
  Log Koa (Koawin est  ): 12.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  0.575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5835 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.866E+006
      Log Koc:  6.994 

 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 = 0.709 (BCF = 5.113)
       log Kow used: 8.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      140.3  hours   (5.846 days)
    Half-Life from Model Lake :       1695  hours   (70.61 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.196           7.88         1000       
   Water     3.57            360          1000       
   Soil      31.4            720          1000       
   Sediment  64.8            3.24e+003    0          
     Persistence Time: 1.33e+003 hr

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