ChemSpider 2D Image | N-(2-Hydroxy-naphthalen-1-ylmethylene)-4-methyl-benzenesulfonamide | C18H15NO3S

N-(2-Hydroxy-naphthalen-1-ylmethylene)-4-methyl-benzenesulfonamide

  • Molecular FormulaC18H15NO3S
  • Average mass325.382 Da
  • Monoisotopic mass325.077271 Da
  • ChemSpider ID11707492

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenesulfonamide, N-[(1E)-(2-hydroxy-1-naphthalenyl)methylene]-4-methyl- [ACD/Index Name]
N-(2-Hydroxy-naphthalen-1-ylmethylene)-4-methyl-benzenesulfonamide
N-[(E)-(2-Hydroxy-1-naphthyl)methylen]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-[(E)-(2-Hydroxy-1-naphthyl)methylene]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[(E)-(2-Hydroxy-1-naphtyl)méthylène]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
(1E)-2-(2-hydroxynaphthyl)-1-[(4-methylphenyl)sulfonyl]-1-azaethene
(E)-N-((2-hydroxynaphthalen-1-yl)methylene)-4-methylbenzenesulfonamide
(NE)-N-[(2-hydroxynaphthalen-1-yl)methylidene]-4-methylbenzenesulfonamide
314248-24-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 540.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 280.6±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 91.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 480.27
ACD/KOC (pH 5.5): 2868.09
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 152.95
ACD/KOC (pH 7.4): 913.38
Polar Surface Area: 75 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 258.2±7.0 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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-011  (Modified Grain method)
    Subcooled liquid VP: 3.9E-009 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):  1.316
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.308E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -7.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7631
   Biowin2 (Non-Linear Model)     :   0.4685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0778
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3762
 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):  5.2E-007 Pa (3.9E-009 mm Hg)
  Log Koa (Koawin est  ): 13.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77 
       Octanol/air (Koa) model:  3.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.4984 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.606E+005
      Log Koc:  5.557 

 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 = 3.268 (BCF = 1851)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.311E+006  hours   (1.796E+005 days)
    Half-Life from Model Lake : 4.703E+007  hours   (1.959E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.0483          2            1000       
   Water     9.76            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  30.8            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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