ChemSpider 2D Image | 2-[(4-Chlorophenyl)sulfonyl]-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide | C19H18ClN3O7S

2-[(4-Chlorophenyl)sulfonyl]-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide

  • Molecular FormulaC19H18ClN3O7S
  • Average mass467.880 Da
  • Monoisotopic mass467.055389 Da
  • ChemSpider ID18426429

More details:

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

2-[(4-Chlorophenyl)sulfonyl]-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide [ACD/IUPAC Name]
2-[(4-Chlorophényl)sulfonyl]-N-[5-(3,4,5-triméthoxyphényl)-1,3,4-oxadiazol-2-yl]acétamide [French] [ACD/IUPAC Name]
2-[(4-Chlorphenyl)sulfonyl]-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[(4-chlorophenyl)sulfonyl]-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
2-((4-chlorophenyl)sulfonyl)-N-(5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl)acetamide
2-(4-chlorobenzenesulfonyl)-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]acetamide
895460-49-8 [RN]

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: 1.587
Molar Refractivity: 110.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.88
ACD/KOC (pH 5.5): 306.37
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.43
ACD/KOC (pH 7.4): 299.78
Polar Surface Area: 138 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 327.2±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-016  (Modified Grain method)
    Subcooled liquid VP: 6.76E-013 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):  315.5
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -19.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9483
   Biowin2 (Non-Linear Model)     :   0.9778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7300  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1386
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3853
 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):  9.01E-011 Pa (6.76E-013 mm Hg)
  Log Koa (Koawin est  ): 20.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E+004 
       Octanol/air (Koa) model:  4.2E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9527 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4377
      Log Koc:  3.641 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.936E+018  hours   (8.068E+016 days)
    Half-Life from Model Lake : 2.112E+019  hours   (8.802E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.62e-008       1.23         1000       
   Water     50.6            4.32e+003    1000       
   Soil      49.3            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.6e+003 hr

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