ChemSpider 2D Image | 5-(Diethylsulfamoyl)-2-(1-pyrrolidinyl)-N-[4-(1H-tetrazol-1-yl)phenyl]benzamide | C22H27N7O3S

5-(Diethylsulfamoyl)-2-(1-pyrrolidinyl)-N-[4-(1H-tetrazol-1-yl)phenyl]benzamide

  • Molecular FormulaC22H27N7O3S
  • Average mass469.560 Da
  • Monoisotopic mass469.189606 Da
  • ChemSpider ID11017692

More details:

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

5-(Diethylsulfamoyl)-2-(1-pyrrolidinyl)-N-[4-(1H-tetrazol-1-yl)phenyl]benzamid [German] [ACD/IUPAC Name]
5-(Diethylsulfamoyl)-2-(1-pyrrolidinyl)-N-[4-(1H-tetrazol-1-yl)phenyl]benzamide [ACD/IUPAC Name]
5-(Diéthylsulfamoyl)-2-(1-pyrrolidinyl)-N-[4-(1H-tétrazol-1-yl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 5-[(diethylamino)sulfonyl]-2-(1-pyrrolidinyl)-N-[4-(1H-tetrazol-1-yl)phenyl]- [ACD/Index Name]

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: 1.679
Molar Refractivity: 128.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.49
ACD/KOC (pH 5.5): 224.09
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.49
ACD/KOC (pH 7.4): 224.11
Polar Surface Area: 122 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 339.4±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-016  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  3.794
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.465E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -18.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5289
   Biowin2 (Non-Linear Model)     :   0.0395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8525  (months      )
   Biowin4 (Primary Survey Model) :   3.0877  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3987
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1573
 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):  5.95E-011 Pa (4.46E-013 mm Hg)
  Log Koa (Koawin est  ): 21.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E+004 
       Octanol/air (Koa) model:  1.12E+009 
   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 =  70.7243 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.815 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    :  5.273E+005
      Log Koc:  5.722 

 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 = 1.527 (BCF = 33.67)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.065E+017  hours   (1.277E+016 days)
    Half-Life from Model Lake : 3.343E+018  hours   (1.393E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       9.59e-008       3.63         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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