ChemSpider 2D Image | Methyl {5-[1-(4-chloro-3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}carbamate | C13H14ClN3O3S

Methyl {5-[1-(4-chloro-3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}carbamate

  • Molecular FormulaC13H14ClN3O3S
  • Average mass327.787 Da
  • Monoisotopic mass327.044434 Da
  • ChemSpider ID4371829

More details:

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

{5-[1-(4-Chloro-3-méthylphénoxy)éthyl]-1,3,4-thiadiazol-2-yl}carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[5-[1-(4-chloro-3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-, methyl ester [ACD/Index Name]
Methyl {5-[1-(4-chloro-3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}carbamate [ACD/IUPAC Name]
Methyl-{5-[1-(4-chlor-3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}carbamat [German] [ACD/IUPAC Name]
{5-[1-(4-Chloro-3-methyl-phenoxy)-ethyl]-[1,3,4]thiadiazol-2-yl}-carbamic acid methyl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.39
ACD/KOC (pH 5.5): 1809.83
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 108.81
ACD/KOC (pH 7.4): 783.36
Polar Surface Area: 102 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 235.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-008  (Modified Grain method)
    Subcooled liquid VP: 7.23E-007 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):  12.81
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.050E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -11.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6752
   Biowin2 (Non-Linear Model)     :   0.5432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0885  (months      )
   Biowin4 (Primary Survey Model) :   3.4117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0479
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1723
 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):  9.64E-005 Pa (7.23E-007 mm Hg)
  Log Koa (Koawin est  ): 15.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0311 
       Octanol/air (Koa) model:  366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.529 
       Mackay model           :  0.713 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8809 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  335.3
      Log Koc:  2.525 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.841 (BCF = 69.28)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.232E+010  hours   (1.347E+009 days)
    Half-Life from Model Lake : 3.526E+011  hours   (1.469E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       4.07e-007       8.59         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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