ChemSpider 2D Image | 3-(1-Azepanylsulfonyl)-N-[3-(diethylamino)propyl]benzamide | C20H33N3O3S

3-(1-Azepanylsulfonyl)-N-[3-(diethylamino)propyl]benzamide

  • Molecular FormulaC20H33N3O3S
  • Average mass395.559 Da
  • Monoisotopic mass395.224274 Da
  • ChemSpider ID3228110

More details:






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

3-(1-Azepanylsulfonyl)-N-[3-(diethylamino)propyl]benzamid [German] [ACD/IUPAC Name]
3-(1-Azepanylsulfonyl)-N-[3-(diethylamino)propyl]benzamide [ACD/IUPAC Name]
3-(1-Azépanylsulfonyl)-N-[3-(diéthylamino)propyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[3-(diethylamino)propyl]-3-[(hexahydro-1H-azepin-1-yl)sulfonyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.542
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.56
Polar Surface Area: 78 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 349.2±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-012  (Modified Grain method)
    Subcooled liquid VP: 7.23E-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):  5.148
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.316E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -12.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5641
   Biowin2 (Non-Linear Model)     :   0.1053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0160  (months      )
   Biowin4 (Primary Survey Model) :   3.1945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0237
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9376
 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):  9.64E-008 Pa (7.23E-010 mm Hg)
  Log Koa (Koawin est  ): 16.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.1 
       Octanol/air (Koa) model:  2.96E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.4145 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.813E+004
      Log Koc:  4.682 

 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 = 1.826 (BCF = 67.03)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.009E+011  hours   (1.254E+010 days)
    Half-Life from Model Lake : 3.282E+012  hours   (1.368E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       3.77e-005       1.92         1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr




                    

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