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ChemSpider 2D Image | 3-[4-(Heptyloxy)phenyl]-5-(4-heptylphenyl)-1,2,4-oxadiazole | C28H38N2O2

3-[4-(Heptyloxy)phenyl]-5-(4-heptylphenyl)-1,2,4-oxadiazole

  • Molecular FormulaC28H38N2O2
  • Average mass434.613 Da
  • Monoisotopic mass434.293335 Da
  • ChemSpider ID2351059

More details:

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

1,2,4-Oxadiazole, 3-[4-(heptyloxy)phenyl]-5-(4-heptylphenyl)- [ACD/Index Name]
3-(4-Heptyloxy-phenyl)-5-(4-heptyl-phenyl)-[1,2,4]oxadiazole
3-[4-(Heptyloxy)phenyl]-5-(4-heptylphenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
3-[4-(Heptyloxy)phenyl]-5-(4-heptylphenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
3-[4-(Heptyloxy)phényl]-5-(4-heptylphényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5829-13-0 [RN]
STK018131

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

BAS 00228867 [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: 556.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 290.5±32.9 °C
Index of Refraction: 1.525
Molar Refractivity: 131.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 11.15
ACD/LogD (pH 5.5): 9.73
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4660016.00
ACD/LogD (pH 7.4): 9.73
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4660016.00
Polar Surface Area: 48 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 427.6±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) =  9.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-012  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  8.414e-006
       log Kow used: 9.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1022e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.981E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.77  (KowWin est)
  Log Kaw used:  -4.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9441
   Biowin2 (Non-Linear Model)     :   0.9661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7674  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1688
   Biowin6 (MITI Non-Linear Model):   0.0431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3798
 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):  2.16E-007 Pa (1.62E-009 mm Hg)
  Log Koa (Koawin est  ): 14.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.9 
       Octanol/air (Koa) model:  130 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1903 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.597E+007
      Log Koc:  7.414 

 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: 9.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4506  hours   (187.8 days)
    Half-Life from Model Lake : 4.933E+004  hours   (2056 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0599          5.33         1000       
   Water     1.83            900          1000       
   Soil      30.6            1.8e+003     1000       
   Sediment  67.5            8.1e+003     0          
     Persistence Time: 3.27e+003 hr

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