ChemSpider 2D Image | N-[1-(1-Azepanyl)-1-oxo-2-propanyl]-N-(4-ethoxyphenyl)methanesulfonamide | C18H28N2O4S

N-[1-(1-Azepanyl)-1-oxo-2-propanyl]-N-(4-ethoxyphenyl)methanesulfonamide

  • Molecular FormulaC18H28N2O4S
  • Average mass368.491 Da
  • Monoisotopic mass368.176971 Da
  • ChemSpider ID2186390

More details:

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

Methanesulfonamide, N-(4-ethoxyphenyl)-N-[2-(hexahydro-1H-azepin-1-yl)-1-methyl-2-oxoethyl]- [ACD/Index Name]
N-(2-Azepan-1-yl-1-methyl-2-oxo-ethyl)-N-(4-ethoxy-phenyl)-methanesulfonamide
N-[1-(1-Azepanyl)-1-oxo-2-propanyl]-N-(4-ethoxyphenyl)methanesulfonamide [ACD/IUPAC Name]
N-[1-(1-Azépanyl)-1-oxo-2-propanyl]-N-(4-éthoxyphényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-[1-(1-Azepanyl)-1-oxo-2-propanyl]-N-(4-ethoxyphenyl)methansulfonamid [German] [ACD/IUPAC Name]
N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide
N-[2-(1-azepanyl)-1-methyl-2-oxoethyl]-N-(4-ethoxyphenyl)methanesulfonamide
N-[2-(1-azepanyl)-1-methyl-2-oxoethyl]-N-(4-ethoxyphenyl)methanesulfonamide (non-preferred name)

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

AO-081/40778534 [DBID]
BAS 03559283 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 547.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 284.8±32.9 °C
Index of Refraction: 1.555
Molar Refractivity: 98.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.48
ACD/KOC (pH 5.5): 258.65
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.48
ACD/KOC (pH 7.4): 258.65
Polar Surface Area: 75 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 307.3±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-010  (Modified Grain method)
    Subcooled liquid VP: 5.35E-008 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):  7.872
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  408.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.856E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -8.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9142
   Biowin2 (Non-Linear Model)     :   0.9379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2725  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0889
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0342
 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):  7.13E-006 Pa (5.35E-008 mm Hg)
  Log Koa (Koawin est  ): 11.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.421 
       Octanol/air (Koa) model:  0.219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.6178 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2605
      Log Koc:  3.416 

 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 = 1.810 (BCF = 64.55)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.257E+007  hours   (9.403E+005 days)
    Half-Life from Model Lake : 2.462E+008  hours   (1.026E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.00833         4.1          1000       
   Water     12.4            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.51            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement