ChemSpider 2D Image | MFCD00266980 | C16H14N2O4S

MFCD00266980

  • Molecular FormulaC16H14N2O4S
  • Average mass330.358 Da
  • Monoisotopic mass330.067413 Da
  • ChemSpider ID2868403

More details:

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

2-Naphthalenesulfonic acid, 8-amino-5-[(4-hydroxyphenyl)amino]- [ACD/Index Name]
6357-75-1 [RN]
8-AMINO-5-(4-HYDROXY-PHENYLAMINO)-NAPHTHALENE-2-SULFONIC ACID
8-Amino-5-[(4-hydroxyphenyl)amino]-2-naphthalenesulfonic acid [ACD/IUPAC Name]
8-Amino-5-[(4-hydroxyphenyl)amino]-2-naphthalinsulfonsäure [German] [ACD/IUPAC Name]
8-Amino-5-[(4-hydroxyphenyl)amino]naphthalene-2-sulfonic acid
Acide 8-amino-5-[(4-hydroxyphényl)amino]-2-naphtalènesulfonique [French] [ACD/IUPAC Name]
MFCD00266980
2-Naphthalenesulfonic acid, 8-amino-5-((4-hydroxyphenyl)amino)-
8-amino-5-((4-hydroxyphenyl)amino)naphthalene-2-sulfonic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.766
    Molar Refractivity: 88.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 5
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 0.62
    ACD/LogD (pH 5.5): -2.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 121 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 85.9±3.0 dyne/cm
    Molar Volume: 213.1±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) =  -0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-015  (Modified Grain method)
    Subcooled liquid VP: 9.06E-013 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):  568.2
       log Kow used: -0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8655e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.655E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.99  (KowWin est)
  Log Kaw used:  -19.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0148
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2157  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4257
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8745
 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):  1.21E-010 Pa (9.06E-013 mm Hg)
  Log Koa (Koawin est  ): 18.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E+004 
       Octanol/air (Koa) model:  3.49E+005 
   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 = 301.1727 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.570 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4088
      Log Koc:  3.611 

 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: -0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.046E+017  hours   (2.519E+016 days)
    Half-Life from Model Lake : 6.596E+018  hours   (2.748E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.03e-008       0.852        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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