ChemSpider 2D Image | 4-[Butyl(methyl)sulfamoyl]-N-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzamide | C16H22N4O5S

4-[Butyl(methyl)sulfamoyl]-N-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzamide

  • Molecular FormulaC16H22N4O5S
  • Average mass382.435 Da
  • Monoisotopic mass382.131104 Da
  • ChemSpider ID1613053

More details:

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

4-[Butyl(methyl)sulfamoyl]-N-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
4-[Butyl(methyl)sulfamoyl]-N-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]benzamide [ACD/IUPAC Name]
4-[Butyl(méthyl)sulfamoyl]-N-[5-(méthoxyméthyl)-1,3,4-oxadiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(butylmethylamino)sulfonyl]-N-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
4-(N-butyl-N-methylsulfamoyl)-N-(5-(methoxymethyl)-1,3,4-oxadiazol-2-yl)benzamide
850936-10-6 [RN]

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

ZINC02720193 [DBID]

    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: 1.563
    Molar Refractivity: 94.8±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 10.95
    ACD/KOC (pH 5.5): 193.08
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.91
    ACD/KOC (pH 7.4): 192.24
    Polar Surface Area: 123 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 291.8±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-013  (Modified Grain method)
    Subcooled liquid VP: 2.13E-010 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):  1290
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1429.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.883E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -15.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5367
   Biowin2 (Non-Linear Model)     :   0.2114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5895  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7607  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1709
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8566
 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):  2.84E-008 Pa (2.13E-010 mm Hg)
  Log Koa (Koawin est  ): 16.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  3.01E+003 
   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 =  25.5850 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.017 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    :  70.89
      Log Koc:  1.851 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.545E+014  hours   (6.438E+012 days)
    Half-Life from Model Lake : 1.686E+015  hours   (7.024E+013 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       7.12e-007       10           1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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