ChemSpider 2D Image | 5-(4-Butoxyphenyl)-3-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazole | C27H34N2O2

5-(4-Butoxyphenyl)-3-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazole

  • Molecular FormulaC27H34N2O2
  • Average mass418.571 Da
  • Monoisotopic mass418.262024 Da
  • ChemSpider ID2351084

More details:

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

1,2,4-Oxadiazole, 5-(4-butoxyphenyl)-3-[4-(4-propylcyclohexyl)phenyl]- [ACD/Index Name]
5-(4-Butoxy-phenyl)-3-[4-(4-propyl-cyclohexyl)-phenyl]-[1,2,4]oxadiazole
5-(4-Butoxyphenyl)-3-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-(4-Butoxyphenyl)-3-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazole [ACD/IUPAC Name]
5-(4-Butoxyphényl)-3-[4-(4-propylcyclohexyl)phényl]-1,2,4-oxadiazole [French] [ACD/IUPAC Name]

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

BAS 00228929 [DBID]
ZINC03022818 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 552.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 288.1±32.9 °C
Index of Refraction: 1.537
Molar Refractivity: 124.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 9.98
ACD/LogD (pH 5.5): 7.70
ACD/BCF (pH 5.5): 415655.84
ACD/KOC (pH 5.5): 365984.13
ACD/LogD (pH 7.4): 7.70
ACD/BCF (pH 7.4): 415655.84
ACD/KOC (pH 7.4): 365984.13
Polar Surface Area: 48 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 398.0±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) =  9.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-011  (Modified Grain method)
    Subcooled liquid VP: 2.89E-009 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):  4.639e-005
       log Kow used: 9.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1463e-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 :   8.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.113E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.02  (KowWin est)
  Log Kaw used:  -5.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8433
   Biowin2 (Non-Linear Model)     :   0.8499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0573
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6182
 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):  3.85E-007 Pa (2.89E-009 mm Hg)
  Log Koa (Koawin est  ): 14.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79 
       Octanol/air (Koa) model:  70 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7099 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.351E+007
      Log Koc:  7.131 

 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 = 2.041 (BCF = 109.9)
       log Kow used: 9.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+004  hours   (555.3 days)
    Half-Life from Model Lake : 1.455E+005  hours   (6065 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       0.0577          5.06         1000       
   Water     1.84            900          1000       
   Soil      30.5            1.8e+003     1000       
   Sediment  67.6            8.1e+003     0          
     Persistence Time: 3.27e+003 hr

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