ChemSpider 2D Image | N-(4-Hydroxyphenyl)-N-methyl-2-naphthalenesulfonamide | C17H15NO3S

N-(4-Hydroxyphenyl)-N-methyl-2-naphthalenesulfonamide

  • Molecular FormulaC17H15NO3S
  • Average mass313.371 Da
  • Monoisotopic mass313.077271 Da
  • ChemSpider ID1554101

More details:

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

2-Naphthalenesulfonamide, N-(4-hydroxyphenyl)-N-methyl- [ACD/Index Name]
N-(4-Hydroxyphényl)-N-méthyl-2-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Hydroxyphenyl)-N-methyl-2-naphthalenesulfonamide [ACD/IUPAC Name]
N-(4-Hydroxyphenyl)-N-methyl-2-naphthalinsulfonamid [German] [ACD/IUPAC Name]
N-(4-hydroxyphenyl)-N-methylnaphthalene-2-sulfonamide
(4-hydroxyphenyl)methyl(2-naphthylsulfonyl)amine
790272-26-3 [RN]
MFCD00245492 [MDL number]
MS-8758

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

ZINC02561787 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 541.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 281.3±30.7 °C
Index of Refraction: 1.691
Molar Refractivity: 87.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.31
ACD/KOC (pH 5.5): 1154.85
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.86
ACD/KOC (pH 7.4): 1116.30
Polar Surface Area: 66 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 229.6±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-010  (Modified Grain method)
    Subcooled liquid VP: 1.14E-008 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):  19.11
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.172E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -8.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7142
   Biowin2 (Non-Linear Model)     :   0.3699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0651
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2125
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 12.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  0.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4569 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.485E+004
      Log Koc:  4.395 

 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 = 2.284 (BCF = 192.3)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.137E+007  hours   (8.904E+005 days)
    Half-Life from Model Lake : 2.331E+008  hours   (9.714E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0322          10.9         1000       
   Water     11.6            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.06            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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