ChemSpider 2D Image | 4-(4-Morpholinylsulfonyl)-N-[3-(1H-tetrazol-1-yl)phenyl]benzamide | C18H18N6O4S

4-(4-Morpholinylsulfonyl)-N-[3-(1H-tetrazol-1-yl)phenyl]benzamide

  • Molecular FormulaC18H18N6O4S
  • Average mass414.438 Da
  • Monoisotopic mass414.111023 Da
  • ChemSpider ID12027827

More details:

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

4-(4-Morpholinylsulfonyl)-N-[3-(1H-tetrazol-1-yl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-(4-Morpholinylsulfonyl)-N-[3-(1H-tetrazol-1-yl)phenyl]benzamide [ACD/IUPAC Name]
4-(4-Morpholinylsulfonyl)-N-[3-(1H-tétrazol-1-yl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(4-morpholinylsulfonyl)-N-[3-(1H-tetrazol-1-yl)phenyl]- [ACD/Index Name]
4-(morpholin-4-ylsulfonyl)-N-[3-(1H-tetrazol-1-yl)phenyl]benzamide
4-(Morpholine-4-sulfonyl)-N-(3-tetrazol-1-yl-phenyl)-benzamide
4-morpholin-4-ylsulfonyl-N-[3-(tetrazol-1-yl)phenyl]benzamide
883294-72-2 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.718
    Molar Refractivity: 107.4±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 0.79
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.98
    ACD/KOC (pH 5.5): 56.78
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.98
    ACD/KOC (pH 7.4): 56.77
    Polar Surface Area: 128 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 68.2±7.0 dyne/cm
    Molar Volume: 272.6±7.0 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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-015  (Modified Grain method)
    Subcooled liquid VP: 5.77E-012 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):  291.7
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9673.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -19.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4130
   Biowin2 (Non-Linear Model)     :   0.0262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2204  (months      )
   Biowin4 (Primary Survey Model) :   3.4455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2399
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3280
 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):  7.69E-010 Pa (5.77E-012 mm Hg)
  Log Koa (Koawin est  ): 18.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E+003 
       Octanol/air (Koa) model:  1.68E+006 
   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 =  96.8695 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.325 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    :  4981
      Log Koc:  3.697 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.169E+017  hours   (3.82E+016 days)
    Half-Life from Model Lake :     1E+019  hours   (4.168E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.62e-009       2.65         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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