ChemSpider 2D Image | N-(4-Amino-2-phenoxyphenyl)methanesulfonamide | C13H14N2O3S

N-(4-Amino-2-phenoxyphenyl)methanesulfonamide

  • Molecular FormulaC13H14N2O3S
  • Average mass278.327 Da
  • Monoisotopic mass278.072510 Da
  • ChemSpider ID8906619

More details:

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

Methanesulfonamide, N-(4-amino-2-phenoxyphenyl)- [ACD/Index Name]
N-(4-Amino-2-phenoxyphenyl)methanesulfonamide [ACD/IUPAC Name]
N-(4-Amino-2-phénoxyphényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-(4-Amino-2-phenoxyphenyl)methansulfonamid [German] [ACD/IUPAC Name]
51765-60-7 [RN]
910548-26-4 [RN]
atoms 19 bonds 20
MFCD18379176
N-(4-amino-2-phenoxy phenyl) methanesulfonamide
N-(4-Amino-2-phenoxy-phenyl)-methanesulfonamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 430.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 214.4±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 73.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.95
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.68
    ACD/KOC (pH 5.5): 176.38
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 9.59
    ACD/KOC (pH 7.4): 174.82
    Polar Surface Area: 90 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 202.8±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 8.32E-007 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):  878.3
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  433.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.464E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -9.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6413
   Biowin2 (Non-Linear Model)     :   0.7680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0122
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1115
 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):  0.000111 Pa (8.32E-007 mm Hg)
  Log Koa (Koawin est  ): 10.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  0.0206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.494 
       Mackay model           :  0.684 
       Octanol/air (Koa) model:  0.622 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0608 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1138
      Log Koc:  3.056 

 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 = 0.446 (BCF = 2.791)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+008  hours   (4.517E+006 days)
    Half-Life from Model Lake : 1.183E+009  hours   (4.928E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00024         1.28         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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