ChemSpider 2D Image | 8-{[(2,3,5,6-Tetramethylphenyl)sulfonyl]amino}-1-naphthoate | C21H20NO4S

8-{[(2,3,5,6-Tetramethylphenyl)sulfonyl]amino}-1-naphthoate

  • Molecular FormulaC21H20NO4S
  • Average mass382.453 Da
  • Monoisotopic mass382.111847 Da
  • ChemSpider ID5402574

  • Charge - Charge

More details:

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

1-Naphthalenecarboxylic acid, 8-[[(2,3,5,6-tetramethylphenyl)sulfonyl]amino]-, ion(1-) [ACD/Index Name]
8-{[(2,3,5,6-Tetramethylphenyl)sulfonyl]amino}-1-naphthoat [German] [ACD/IUPAC Name]
8-{[(2,3,5,6-Tetramethylphenyl)sulfonyl]amino}-1-naphthoate [ACD/IUPAC Name]
8-{[(2,3,5,6-Tétraméthylphényl)sulfonyl]amino}-1-naphtoate [French] [ACD/IUPAC Name]

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

ZINC03300315 [DBID]

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

Density:
Boiling Point: 632.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 336.5±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 13.66
ACD/KOC (pH 5.5): 37.58
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 5.37
ACD/KOC (pH 7.4): 14.77
Polar Surface Area: 95 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-012  (Modified Grain method)
    Subcooled liquid VP: 3.44E-010 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):  0.03696
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029416 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.816E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -10.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9605
   Biowin2 (Non-Linear Model)     :   0.9084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1402  (months      )
   Biowin4 (Primary Survey Model) :   3.0281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1717
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0534
 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):  4.59E-008 Pa (3.44E-010 mm Hg)
  Log Koa (Koawin est  ): 16.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.4 
       Octanol/air (Koa) model:  6.71E+003 
   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 =  46.4335 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.764 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    :  4.877E+004
      Log Koc:  4.688 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.689E+009  hours   (7.036E+007 days)
    Half-Life from Model Lake : 1.842E+010  hours   (7.675E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.00688         5.53         1000       
   Water     2.79            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  46.1            1.3e+004     0          
     Persistence Time: 4.82e+003 hr

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