ChemSpider 2D Image | 2-Methyl-2-propanyl (2-{5-[(3-chlorobenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}ethyl)carbamate | C16H20ClN3O5S

2-Methyl-2-propanyl (2-{5-[(3-chlorobenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}ethyl)carbamate

  • Molecular FormulaC16H20ClN3O5S
  • Average mass401.865 Da
  • Monoisotopic mass401.081207 Da
  • ChemSpider ID1431029

More details:

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

(2-{5-[(3-Chlorobenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}éthyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (2-{5-[(3-chlorobenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}ethyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2-{5-[(3-chlorbenzyl)sulfonyl]-1,3,4-oxadiazol-2-yl}ethyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[5-[[(3-chlorophenyl)methyl]sulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
896816-36-7 [RN]
tert-butyl (2-(5-((3-chlorobenzyl)sulfonyl)-1,3,4-oxadiazol-2-yl)ethyl)carbamate
tert-butyl N-[2-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.549
    Molar Refractivity: 95.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.10
    ACD/KOC (pH 5.5): 751.25
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.09
    ACD/KOC (pH 7.4): 751.22
    Polar Surface Area: 120 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 300.8±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-011  (Modified Grain method)
    Subcooled liquid VP: 9.75E-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):  198.1
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  412.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.098E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -14.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3241
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7708  (months      )
   Biowin4 (Primary Survey Model) :   3.0743  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4810
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6240
 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):  1.3E-006 Pa (9.75E-009 mm Hg)
  Log Koa (Koawin est  ): 15.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6603 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8350
      Log Koc:  3.922 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.528E-006  L/mol-sec
  Kb Half-Life at pH 8:    2917.373  years  
  Kb Half-Life at pH 7: 2.917E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.362 (BCF = 2.301)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.336E+012  hours   (3.057E+011 days)
    Half-Life from Model Lake : 8.002E+013  hours   (3.334E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.04e-007       9.28         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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