ChemSpider 2D Image | 2-[(4-Phenoxybutyl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole | C21H24N2O5S

2-[(4-Phenoxybutyl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

  • Molecular FormulaC21H24N2O5S
  • Average mass416.491 Da
  • Monoisotopic mass416.140594 Da
  • ChemSpider ID1460715

More details:

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

1,3,4-Oxadiazole, 2-[(4-phenoxybutyl)thio]-5-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
2-(4-Phenoxy-butylsulfanyl)-5-(3,4,5-trimethoxy-phenyl)-[1,3,4]oxadiazole
2-[(4-Phenoxybutyl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-[(4-Phenoxybutyl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-[(4-Phénoxybutyl)sulfanyl]-5-(3,4,5-triméthoxyphényl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-(4-phenoxybutylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
2-(4-phenoxybutylthio)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
2-[(4-phenoxybutyl)thio]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
340818-70-4 [RN]

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

BAS 01832114 [DBID]
ZINC02270469 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 576.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 302.3±32.9 °C
    Index of Refraction: 1.595
    Molar Refractivity: 111.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 636.29
    ACD/KOC (pH 5.5): 3535.55
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 636.29
    ACD/KOC (pH 7.4): 3535.55
    Polar Surface Area: 101 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 57.5±5.0 dyne/cm
    Molar Volume: 328.5±5.0 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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-012  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.968
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.824E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -12.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2050
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0683  (months      )
   Biowin4 (Primary Survey Model) :   3.5602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5104
   Biowin6 (MITI Non-Linear Model):   0.1694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9636
 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):  2.11E-007 Pa (1.58E-009 mm Hg)
  Log Koa (Koawin est  ): 16.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  4.28E+003 
   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 = 223.8913 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 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    :  8.841E+005
      Log Koc:  5.946 

 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 = 2.363 (BCF = 230.9)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.917E+010  hours   (3.715E+009 days)
    Half-Life from Model Lake : 9.728E+011  hours   (4.053E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       5.49e-005       1.15         1000       
   Water     8.52            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.43            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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