ChemSpider 2D Image | CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL | C10H7ClN2O3S

CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL

  • Molecular FormulaC10H7ClN2O3S
  • Average mass270.692 Da
  • Monoisotopic mass269.986603 Da
  • ChemSpider ID393615

More details:

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

{[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[3-(3-Chlorphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl}acetic acid
338746-11-5 [RN]
Acetic acid, 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]thio]- [ACD/Index Name]
Acide {[3-(3-chlorophényl)-1,2,4-oxadiazol-5-yl]sulfanyl}acétique [French] [ACD/IUPAC Name]
CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL
C10H7clN2O3S
MFCD17412558

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

Density: 1.6±0.1 g/cm3
Boiling Point: 486.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 248.3±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 63.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 82.5±5.0 dyne/cm
Molar Volume: 170.5±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-008  (Modified Grain method)
    Subcooled liquid VP: 2.49E-006 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):  370.2
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.504E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -10.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5089
   Biowin2 (Non-Linear Model)     :   0.0991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7590  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1765
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2649
 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):  0.000332 Pa (2.49E-006 mm Hg)
  Log Koa (Koawin est  ): 13.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00904 
       Octanol/air (Koa) model:  5.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.246 
       Mackay model           :  0.42 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3668 E-12 cm3/molecule-sec
      Half-Life =     0.865 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.6
      Log Koc:  2.240 

 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: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.333E+009  hours   (1.389E+008 days)
    Half-Life from Model Lake : 3.636E+010  hours   (1.515E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       7.52e-006       20.8         1000       
   Water     19              360          1000       
   Soil      80.9            720          1000       
   Sediment  0.121           3.24e+003    0          
     Persistence Time: 749 hr

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