ChemSpider 2D Image | 2-((4-Chlorophenoxy)methyl)-5-(methylthio)-1,3,4-oxadiazole | C10H9ClN2O2S

2-((4-Chlorophenoxy)methyl)-5-(methylthio)-1,3,4-oxadiazole

  • Molecular FormulaC10H9ClN2O2S
  • Average mass256.709 Da
  • Monoisotopic mass256.007324 Da
  • ChemSpider ID325352

More details:

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

1,3,4-Oxadiazole, 2-[(4-chlorophenoxy)methyl]-5-(methylthio)- [ACD/Index Name]
2-((4-Chlorophenoxy)methyl)-5-(methylthio)-1,3,4-oxadiazole
2-[(4-Chlorophenoxy)methyl]-5-(methylsulfanyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-[(4-Chlorophénoxy)méthyl]-5-(méthylsulfanyl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-[(4-Chlorphenoxy)methyl]-5-(methylsulfanyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
4-Chlorophenyl (5-(methylthio)-1,3,4-oxadiazol-2-yl)methyl ether
2-(4-Chloro-phenoxymethyl)-5-methylsulfanyl-[1,3,4]oxadiazole
2-[(4-chlorophenoxy)methyl]-5-(methylthio)-1,3,4-oxadiazole

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

AIDS135383 [DBID]
AIDS-135383 [DBID]
NCI60_011672 [DBID]
NSC635126 [DBID]
ZINC01624254 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 414.4±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 204.4±30.4 °C
Index of Refraction: 1.612
Molar Refractivity: 63.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.74
ACD/KOC (pH 5.5): 673.40
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.74
ACD/KOC (pH 7.4): 673.40
Polar Surface Area: 73 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 62.3±5.0 dyne/cm
Molar Volume: 182.2±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-006  (Modified Grain method)
    Subcooled liquid VP: 3.35E-005 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):  185.4
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.500E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -7.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5748
   Biowin2 (Non-Linear Model)     :   0.4004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1274
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1432
 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):  0.00447 Pa (3.35E-005 mm Hg)
  Log Koa (Koawin est  ): 10.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000672 
       Octanol/air (Koa) model:  0.00536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0237 
       Mackay model           :  0.051 
       Octanol/air (Koa) model:  0.3 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0368 E-12 cm3/molecule-sec
      Half-Life =     0.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0373 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1411
      Log Koc:  3.150 

 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 = 1.165 (BCF = 14.62)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.18E+006  hours   (1.325E+005 days)
    Half-Life from Model Lake : 3.469E+007  hours   (1.445E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00255         15.1         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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