ChemSpider 2D Image | N-[2-(1-Azepanyl)-2-oxoethyl]-N-(2-methoxy-5-nitrophenyl)methanesulfonamide | C16H23N3O6S

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

  • Molecular FormulaC16H23N3O6S
  • Average mass385.435 Da
  • Monoisotopic mass385.130768 Da
  • ChemSpider ID1661581

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-nitrophenyl)- [ACD/Index Name]
N-[2-(1-Azepanyl)-2-oxoethyl]-N-(2-methoxy-5-nitrophenyl)methanesulfonamide [ACD/IUPAC Name]
N-[2-(1-Azépanyl)-2-oxoéthyl]-N-(2-méthoxy-5-nitrophényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-[2-(1-Azepanyl)-2-oxoethyl]-N-(2-methoxy-5-nitrophenyl)methansulfonamid [German] [ACD/IUPAC Name]
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-methoxy-5-nitrophenyl)methanesulfonamide
N-(2-Azepan-1-yl-2-oxo-ethyl)-N-(2-methoxy-5-nitro-phenyl)-methanesulfonamide
N-[2-(1-azepanyl)-2-oxoethyl]-N-(2-methoxy-5-nitrophenyl)methanesulfonamide (non-preferred name)

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

ZINC02869370 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 602.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 317.9±34.3 °C
Index of Refraction: 1.583
Molar Refractivity: 95.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.93
ACD/KOC (pH 5.5): 192.80
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.93
ACD/KOC (pH 7.4): 192.80
Polar Surface Area: 121 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 285.8±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-011  (Modified Grain method)
    Subcooled liquid VP: 5.33E-009 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):  21.58
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.836E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6011
   Biowin2 (Non-Linear Model)     :   0.4916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0655  (months      )
   Biowin4 (Primary Survey Model) :   3.4658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1070
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9074
 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):  7.11E-007 Pa (5.33E-009 mm Hg)
  Log Koa (Koawin est  ): 13.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22 
       Octanol/air (Koa) model:  7.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8835 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  985.3
      Log Koc:  2.994 

 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 = 0.970 (BCF = 9.329)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.026E+010  hours   (4.276E+008 days)
    Half-Life from Model Lake :  1.12E+011  hours   (4.665E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.000184        6.44         1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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