ChemSpider 2D Image | 5-(1-Azepanylsulfonyl)-2-methoxyaniline | C13H20N2O3S

5-(1-Azepanylsulfonyl)-2-methoxyaniline

  • Molecular FormulaC13H20N2O3S
  • Average mass284.375 Da
  • Monoisotopic mass284.119476 Da
  • ChemSpider ID2522843

More details:

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

5-(1-Azepanylsulfonyl)-2-methoxyanilin [German] [ACD/IUPAC Name]
5-(1-Azepanylsulfonyl)-2-methoxyaniline [ACD/IUPAC Name]
5-(1-Azépanylsulfonyl)-2-méthoxyaniline [French] [ACD/IUPAC Name]
5-(Azepan-1-ylsulfonyl)-2-methoxyaniline
5-(Azepane-1-sulfonyl)-2-methoxy-phenylamine
Benzenamine, 5-[(hexahydro-1H-azepin-1-yl)sulfonyl]-2-methoxy- [ACD/Index Name]
5-(azaperhydroepinylsulfonyl)-2-methoxyphenylamine
5-(azepane-1-sulfonyl)-2-methoxyaniline
568551-66-6 [RN]
MFCD03968072 [MDL number]

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

ZINC03886272 [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: 463.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.9±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 75.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.47
ACD/KOC (pH 5.5): 246.72
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.57
ACD/KOC (pH 7.4): 248.29
Polar Surface Area: 81 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 228.8±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.75E-006 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):  261.6
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1014.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.294E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -8.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5103
   Biowin2 (Non-Linear Model)     :   0.3344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0471
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3497
 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):  0.000233 Pa (1.75E-006 mm Hg)
  Log Koa (Koawin est  ): 10.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.0118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.317 
       Mackay model           :  0.507 
       Octanol/air (Koa) model:  0.486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7575 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.412 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  738.8
      Log Koc:  2.869 

 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 = 0.889 (BCF = 7.74)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+007  hours   (7.056E+005 days)
    Half-Life from Model Lake : 1.847E+008  hours   (7.698E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.000882        5.38         1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0913          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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