ChemSpider 2D Image | 4-Amino-N-(1-phenylethyl)benzenesulfonamide | C14H16N2O2S

4-Amino-N-(1-phenylethyl)benzenesulfonamide

  • Molecular FormulaC14H16N2O2S
  • Average mass276.354 Da
  • Monoisotopic mass276.093262 Da
  • ChemSpider ID4371791

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

4-amino-N-(1-phenylethyl)benzene-1-sulfonamide
4-Amino-N-(1-phenylethyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(1-phényléthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(1-phenylethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
79867-70-2 [RN]
Benzenesulfonamide, 4-amino-N-(1-phenylethyl)- [ACD/Index Name]
[(4-aminophenyl)sulfonyl](phenylethyl)amine
4-Amino-N-(1-phenyl-ethyl)-benzenesulfonamide
4-Nitrophenylboronic acid neopentylglycol ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1797555/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00544446 [DBID]
ZERO/005878 [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: 465.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.5±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 76.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.58
    ACD/KOC (pH 5.5): 292.65
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.59
    ACD/KOC (pH 7.4): 292.71
    Polar Surface Area: 81 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 220.3±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  301.7
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.423E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -8.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5103
   Biowin2 (Non-Linear Model)     :   0.2644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4755  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2031
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1289
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 10.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.0187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.6 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8496 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3993
      Log Koc:  3.601 

 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 = 0.874 (BCF = 7.488)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.773E+007  hours   (1.155E+006 days)
    Half-Life from Model Lake : 3.025E+008  hours   (1.26E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.000607        5.6          1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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