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ChemSpider 2D Image | N-[2-(1-Azepanyl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide | C17H26N2O4S

N-[2-(1-Azepanyl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide

  • Molecular FormulaC17H26N2O4S
  • Average mass354.464 Da
  • Monoisotopic mass354.161316 Da
  • ChemSpider ID967251

More details:






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

Methanesulfonamide, N-[2-(hexahydro-1H-azepin-1-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)- [ACD/Index Name]
N-(2-Azepan-1-yl-2-oxo-ethyl)-N-(2-methoxy-5-methyl-phenyl)-methanesulfonamide
N-[2-(1-Azepanyl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide [ACD/IUPAC Name]
N-[2-(1-Azépanyl)-2-oxoéthyl]-N-(2-méthoxy-5-méthylphényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-[2-(1-Azepanyl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)methansulfonamid [German] [ACD/IUPAC Name]
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide
N-(2-azepan-1-yl-2-oxoethyl)-N-(2-methoxy-5-methylphenyl)methanesulfonamide
N-[2-(1-azepanyl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide (non-preferred name)

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

AH-487/15148079 [DBID]
BAS 02810444 [DBID]
ZINC00880105 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.4±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.73
ACD/KOC (pH 5.5): 238.64
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.73
ACD/KOC (pH 7.4): 238.64
Polar Surface Area: 75 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 290.2±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-010  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  19.5
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  830.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.074E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -8.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9755
   Biowin2 (Non-Linear Model)     :   0.9705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2287  (months      )
   Biowin4 (Primary Survey Model) :   3.5503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2142
   Biowin6 (MITI Non-Linear Model):   0.0500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0651
 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):  9.31E-006 Pa (6.98E-008 mm Hg)
  Log Koa (Koawin est  ): 11.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  0.153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6524 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1384
      Log Koc:  3.141 

 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 = 1.532 (BCF = 34.01)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.533E+007  hours   (1.472E+006 days)
    Half-Life from Model Lake : 3.854E+008  hours   (1.606E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.00285         3.85         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.226           1.3e+004     0          
     Persistence Time: 2.59e+003 hr




                    

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