ChemSpider 2D Image | 2-(4-Butoxyphenyl)-5-(4'-methoxy-4-biphenylyl)-1,3,4-oxadiazole | C25H24N2O3

2-(4-Butoxyphenyl)-5-(4'-methoxy-4-biphenylyl)-1,3,4-oxadiazole

  • Molecular FormulaC25H24N2O3
  • Average mass400.470 Da
  • Monoisotopic mass400.178680 Da
  • ChemSpider ID1372128

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

1,3,4-Oxadiazole, 2-(4-butoxyphenyl)-5-(4'-methoxy[1,1'-biphenyl]-4-yl)- [ACD/Index Name]
2-(4-Butoxyphenyl)-5-(4'-methoxy-4-biphenylyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-(4-Butoxyphenyl)-5-(4'-methoxy-4-biphenylyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(4-Butoxyphényl)-5-(4'-méthoxy-4-biphénylyl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-(4-butoxyphenyl)-5-(4'-methoxy[1,1'-biphenyl]-4-yl)-1,3,4-oxadiazole
2-(4-butoxyphenyl)-5-(4'-methoxybiphenyl-4-yl)-1,3,4-oxadiazole
2-(4-butoxyphenyl)-5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazole
304446-95-5 [RN]
4-butoxy-1-{5-[4-(4-methoxyphenyl)phenyl](1,3,4-oxadiazol-2-yl)}benzene
AC1LWGWR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33774019 [DBID]
ZINC02066903 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 565.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 295.7±32.9 °C
Index of Refraction: 1.572
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 21077.13
ACD/KOC (pH 5.5): 43308.23
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 21077.13
ACD/KOC (pH 7.4): 43308.23
Polar Surface Area: 57 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 352.1±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-013  (Modified Grain method)
    Subcooled liquid VP: 2.39E-010 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):  0.03009
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.489E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -9.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9291
   Biowin2 (Non-Linear Model)     :   0.9750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1589
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3519
 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):  3.19E-008 Pa (2.39E-010 mm Hg)
  Log Koa (Koawin est  ): 15.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.1 
       Octanol/air (Koa) model:  410 
   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 =  50.3192 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.551 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    :  1.666E+006
      Log Koc:  6.222 

 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 = 3.812 (BCF = 6492)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+008  hours   (4.606E+006 days)
    Half-Life from Model Lake : 1.206E+009  hours   (5.024E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.0608          5.1          1000       
   Water     4.39            900          1000       
   Soil      43              1.8e+003     1000       
   Sediment  52.6            8.1e+003     0          
     Persistence Time: 2.58e+003 hr




                    

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