ChemSpider 2D Image | 2-[(4-Chlorobenzyl)sulfanyl]-5-(4-pentylcyclohexyl)-1,3,4-oxadiazole | C20H27ClN2OS

2-[(4-Chlorobenzyl)sulfanyl]-5-(4-pentylcyclohexyl)-1,3,4-oxadiazole

  • Molecular FormulaC20H27ClN2OS
  • Average mass378.959 Da
  • Monoisotopic mass378.153259 Da
  • ChemSpider ID2046756

More details:

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

1,3,4-Oxadiazole, 2-[[(4-chlorophenyl)methyl]thio]-5-(4-pentylcyclohexyl)- [ACD/Index Name]
2-[(4-Chlorbenzyl)sulfanyl]-5-(4-pentylcyclohexyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)sulfanyl]-5-(4-pentylcyclohexyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-[(4-Chlorobenzyl)sulfanyl]-5-(4-pentylcyclohexyl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-{[(4-chlorophenyl)methyl]sulfanyl}-5-(4-pentylcyclohexyl)-1,3,4-oxadiazole
4-chlorobenzyl 5-(4-pentylcyclohexyl)-1,3,4-oxadiazol-2-yl sulfide
4-CHLOROBENZYL-5-(4-PENTYLCYCLOHEXYL)-1,3,4-OXADIAZOL-2-YL SULFIDE
860610-79-3 [RN]
MFCD03305401 [MDL number]

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

ZINC04036498 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 503.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 258.0±30.7 °C
    Index of Refraction: 1.574
    Molar Refractivity: 105.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.02
    ACD/LogD (pH 5.5): 7.06
    ACD/BCF (pH 5.5): 137209.13
    ACD/KOC (pH 5.5): 165545.13
    ACD/LogD (pH 7.4): 7.06
    ACD/BCF (pH 7.4): 137209.13
    ACD/KOC (pH 7.4): 165545.13
    Polar Surface Area: 64 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 51.2±5.0 dyne/cm
    Molar Volume: 321.0±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) =  7.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-009  (Modified Grain method)
    Subcooled liquid VP: 8.4E-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):  0.001502
       log Kow used: 7.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.619E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (KowWin est)
  Log Kaw used:  -5.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5478
   Biowin2 (Non-Linear Model)     :   0.1227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1523
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7706
 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):  1.12E-005 Pa (8.4E-008 mm Hg)
  Log Koa (Koawin est  ): 13.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  5.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7088 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.47E+006
      Log Koc:  6.167 

 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 = 4.070 (BCF = 1.175e+004)
       log Kow used: 7.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.76E+004  hours   (1150 days)
    Half-Life from Model Lake : 3.012E+005  hours   (1.255E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0801          8.36         1000       
   Water     1.87            900          1000       
   Soil      32              1.8e+003     1000       
   Sediment  66              8.1e+003     0          
     Persistence Time: 3.33e+003 hr

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