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Search term: MF = 'C_{19}H_{17}NO_{5}S'
ChemSpider 2D Image | 4-Acetamidophenyl 6-methoxy-2-naphthalenesulfonate | C19H17NO5S

4-Acetamidophenyl 6-methoxy-2-naphthalenesulfonate

  • Molecular FormulaC19H17NO5S
  • Average mass371.407 Da
  • Monoisotopic mass371.082733 Da
  • ChemSpider ID1703475

More details:

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

2-Naphthalenesulfonic acid, 6-methoxy-, 4-(acetylamino)phenyl ester [ACD/Index Name]
4-Acetamidophenyl 6-methoxy-2-naphthalenesulfonate [ACD/IUPAC Name]
4-Acetamidophenyl 6-methoxynaphthalene-2-sulfonate
4-Acetamidophenyl-6-methoxy-2-naphthalinsulfonat [German] [ACD/IUPAC Name]
6-Méthoxy-2-naphtalènesulfonate de 4-acétamidophényle [French] [ACD/IUPAC Name]
(4-acetamidophenyl) 6-methoxynaphthalene-2-sulfonate
4-(acetylamino)phenyl 6-methoxy-2-naphthalenesulfonate
428448-20-8 [RN]
6-Methoxy-naphthalene-2-sulfonic acid 4-acetylamino-phenyl ester
MFCD02224343

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

BAS 01549819 [DBID]
ZINC02978995 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 634.3±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.4±30.4 °C
    Index of Refraction: 1.641
    Molar Refractivity: 99.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 125.02
    ACD/KOC (pH 5.5): 1103.15
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 125.02
    ACD/KOC (pH 7.4): 1103.15
    Polar Surface Area: 90 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 274.3±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-013  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  7.129
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.505E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -13.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9128
   Biowin2 (Non-Linear Model)     :   0.9355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0121
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6672
 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):  3.48E-008 Pa (2.61E-010 mm Hg)
  Log Koa (Koawin est  ): 16.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.2 
       Octanol/air (Koa) model:  5.94E+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 =  26.4442 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.854 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    :  1.172E+004
      Log Koc:  4.069 

 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 = 1.833 (BCF = 68.03)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.728E+011  hours   (2.387E+010 days)
    Half-Life from Model Lake : 6.248E+012  hours   (2.603E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       8.44e-005       9.71         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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