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ChemSpider 2D Image | 4-[(2-Aminoethyl)sulfonyl]aniline | C8H12N2O2S

4-[(2-Aminoethyl)sulfonyl]aniline

  • Molecular FormulaC8H12N2O2S
  • Average mass200.258 Da
  • Monoisotopic mass200.061951 Da
  • ChemSpider ID225983

More details:

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

4-[(2-Aminoethyl)sulfonyl]anilin [German] [ACD/IUPAC Name]
4-[(2-Aminoethyl)sulfonyl]aniline [ACD/IUPAC Name]
4-[(2-Aminoéthyl)sulfonyl]aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-[(2-aminoethyl)sulfonyl]- [ACD/Index Name]
4-((2-Aminoethyl)sulfonyl)aniline
6245-47-2 [RN]
6270-88-8 [RN]
MFCD24625787

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

NSC85739 [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: 443.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 221.8±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 52.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): -2.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.44
Polar Surface Area: 95 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 153.7±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) =  -1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-006  (Modified Grain method)
    Subcooled liquid VP: 5.72E-005 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):  1e+006
       log Kow used: -1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.33  (KowWin est)
  Log Kaw used:  -11.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5723
   Biowin2 (Non-Linear Model)     :   0.3470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1237
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4058
 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):  0.00763 Pa (5.72E-005 mm Hg)
  Log Koa (Koawin est  ): 10.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  0.00467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6592 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.09
      Log Koc:  1.950 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.376E+010  hours   (5.735E+008 days)
    Half-Life from Model Lake : 1.501E+011  hours   (6.256E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.58e-007       4.03         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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