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ChemSpider 2D Image | 4-Amino-N-[3-[(2-hydroxyethyl)sulfonyl]phenyl]benzamide | C15H16N2O4S

4-Amino-N-[3-[(2-hydroxyethyl)sulfonyl]phenyl]benzamide

  • Molecular FormulaC15H16N2O4S
  • Average mass320.363 Da
  • Monoisotopic mass320.083069 Da
  • ChemSpider ID79780

More details:

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

20241-68-3 [RN]
243-629-8 [EINECS]
4-Amino-N-[3-[(2-hydroxyethyl)sulfonyl]phenyl]benzamide
4-Amino-N-{3-[(2-hydroxyethyl)sulfonyl]phenyl}benzamid [German] [ACD/IUPAC Name]
4-Amino-N-{3-[(2-hydroxyethyl)sulfonyl]phenyl}benzamide [ACD/IUPAC Name]
4-Amino-N-{3-[(2-hydroxyéthyl)sulfonyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-amino-N-[3-[(2-hydroxyethyl)sulfonyl]phenyl]- [ACD/Index Name]
[20241-68-3] [RN]
2-styrylphenol
4-Amino-N-(3-((2-hydroxyethyl)sulfonyl)phenyl)benzamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 538.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 279.5±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 83.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.44
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.57
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.59
Polar Surface Area: 118 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 69.6±3.0 dyne/cm
Molar Volume: 226.4±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-015  (Modified Grain method)
    Subcooled liquid VP: 1.29E-012 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):  291
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.634E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -18.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7302
   Biowin2 (Non-Linear Model)     :   0.5894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0537
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5883
 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):  1.72E-010 Pa (1.29E-012 mm Hg)
  Log Koa (Koawin est  ): 18.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+004 
       Octanol/air (Koa) model:  2.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.9059 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.1
      Log Koc:  1.673 

 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: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.161E+017  hours   (9.003E+015 days)
    Half-Life from Model Lake : 2.357E+018  hours   (9.821E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.59e-008       2.25         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

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