ChemSpider 2D Image | 2-Naphthylamine-5,7-disulfonic acid | C10H9NO6S2

2-Naphthylamine-5,7-disulfonic acid

  • Molecular FormulaC10H9NO6S2
  • Average mass303.312 Da
  • Monoisotopic mass302.987122 Da
  • ChemSpider ID8053

More details:

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

6-Amino-1,3-naphthalenedisulphonic acid
1,3-Naphthalenedisulfonic acid, 6-amino- [ACD/Index Name]
118-33-2 [RN]
2-Naphthylamine-5,7-disulfonic acid
6-Amino-1,3-naphthalenedisulfonic acid [ACD/IUPAC Name]
6-Amino-1,3-naphthalindisulfonsäure [German] [ACD/IUPAC Name]
6-aminonaphthalene-1,3-disulfonic acid
6-aminonaphthalene-1,3-disulphonic acid
Acide 6-amino-1,3-naphtalènedisulfonique [French] [ACD/IUPAC Name]

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

AIDS020212 [DBID]
AIDS-020212 [DBID]
BRN 2157980 [DBID]
NSC 4157 [DBID]
NSC4157 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.733
    Molar Refractivity: 68.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.31
    ACD/LogD (pH 5.5): -6.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 152 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 90.1±3.0 dyne/cm
    Molar Volume: 171.4±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) =  -1.85
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  568.34  (Adapted Stein & Brown method)
        Melting Pt (deg C):  244.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.95E-016  (Modified Grain method)
        MP  (exp database):  274 deg C
        Subcooled liquid VP: 3.85E-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):  4494
           log Kow used: -1.85 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  9.21e+004 mg/L (15 deg C)
            Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)
         Water Sol (Exper. database match) =  2.29e+005 mg/L (15 deg C)
            Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
        Wat Sol (Exper. database match) =  92100.00
           Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)
        Wat Sol (Exper. database match) =  229000.00
           Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines-acid
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.06E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.172E-020 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.85  (KowWin est)
      Log Kaw used:  -17.780  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.930
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0781
       Biowin2 (Non-Linear Model)     :   0.0052
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6784  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3450  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2625
       Biowin6 (MITI Non-Linear Model):   0.0041
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6725
     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):  5.13E-011 Pa (3.85E-013 mm Hg)
      Log Koa (Koawin est  ): 15.930
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.84E+004 
           Octanol/air (Koa) model:  2.09E+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 =   9.6697 E-12 cm3/molecule-sec
          Half-Life =     1.106 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    13.274 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    :  1547
          Log Koc:  3.189 
     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: -1.85 (estimated)
     Volatilization from Water:
        Henry LC:  4.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.511E+016  hours   (1.046E+015 days)
        Half-Life from Model Lake :  2.74E+017  hours   (1.142E+016 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       4.97e-006       26.5         1000       
       Water     46.5            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 973 hr

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