ChemSpider 2D Image | 4-[2-(1-Azepanyl)-2-oxoethoxy]-N-isopropyl-3-methylbenzenesulfonamide | C18H28N2O4S

4-[2-(1-Azepanyl)-2-oxoethoxy]-N-isopropyl-3-methylbenzenesulfonamide

  • Molecular FormulaC18H28N2O4S
  • Average mass368.491 Da
  • Monoisotopic mass368.176971 Da
  • ChemSpider ID1667155

More details:

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

4-[2-(1-Azepanyl)-2-oxoethoxy]-N-isopropyl-3-methylbenzenesulfonamide [ACD/IUPAC Name]
4-[2-(1-Azépanyl)-2-oxoéthoxy]-N-isopropyl-3-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-[2-(1-Azepanyl)-2-oxoethoxy]-N-isopropyl-3-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[2-(hexahydro-1H-azepin-1-yl)-2-oxoethoxy]-3-methyl-N-(1-methylethyl)- [ACD/Index Name]
4-(2-Azepan-1-yl-2-oxo-ethoxy)-N-isopropyl-3-methyl-benzenesulfonamide
4-[2-(Azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(propan-2-yl)benzene-1-sulfonamide
4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(propan-2-yl)benzenesulfonamide
4-[2-(AZEPAN-1-YL)-2-OXOETHOXY]-N-ISOPROPYL-3-METHYLBENZENESULFONAMIDE
5502-25-0 [RN]

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

ZINC02876984 [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: 553.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.7±32.9 °C
Index of Refraction: 1.537
Molar Refractivity: 98.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.77
ACD/KOC (pH 5.5): 719.18
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.77
ACD/KOC (pH 7.4): 719.17
Polar Surface Area: 84 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 315.2±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-010  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  15.73
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.216E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -10.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9688
   Biowin2 (Non-Linear Model)     :   0.9642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1977  (months      )
   Biowin4 (Primary Survey Model) :   3.5301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1218
   Biowin6 (MITI Non-Linear Model):   0.0308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2309
 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):  3.89E-006 Pa (2.92E-008 mm Hg)
  Log Koa (Koawin est  ): 13.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  6.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.4940 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.468E+004
      Log Koc:  4.167 

 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 = 1.539 (BCF = 34.58)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+009  hours   (6.186E+007 days)
    Half-Life from Model Lake :  1.62E+010  hours   (6.749E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.00017         4.39         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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