ChemSpider 2D Image | 1-Amino-2-naphthol-4-sulfonic Acid | C10H9NO4S

1-Amino-2-naphthol-4-sulfonic Acid

  • Molecular FormulaC10H9NO4S
  • Average mass239.248 Da
  • Monoisotopic mass239.025223 Da
  • ChemSpider ID8014

More details:

Featured data source
The Merck Index Online

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

1-Amino-2-naphthol-4-sulfonic Acid
1,2,4-Acid
116-63-2 [RN]
1-amino-4-sulfo-2-naphthol
1-Naphthalenesulfonic acid, 4-amino-3-hydroxy- [ACD/Index Name]
204-147-3 [EINECS]
2697469 [Beilstein]
4-Amino-3-hydroxy-1-naphthalenesulfonic acid [ACD/IUPAC Name]
4-Amino-3-hydroxy-1-naphthalinsulfonsäure [German] [ACD/IUPAC Name]
4-amino-3-hydroxynaphthalene-1-sulfonic acid
More...

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

08751_FLUKA [DBID]
109754_ALDRICH [DBID]
398969_SIAL [DBID]
AI3-03701 [DBID]
AIDS001789 [DBID]
AIDS-001789 [DBID]
MFCD00159191 [DBID]
NSC 25061 [DBID]
NSC25061 [DBID]
NSC4986 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.748
Molar Refractivity: 59.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.92
ACD/LogD (pH 5.5): -4.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 86.4±3.0 dyne/cm
Molar Volume: 147.0±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) =  -1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-011  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  4139
       log Kow used: -1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   9.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.863E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.39  (KowWin est)
  Log Kaw used:  -15.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2919
   Biowin2 (Non-Linear Model)     :   0.0820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0299
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2150
 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):  2.17E-007 Pa (1.63E-009 mm Hg)
  Log Koa (Koawin est  ): 14.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.8 
       Octanol/air (Koa) model:  27.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.9351 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.9
      Log Koc:  2.563 

 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: -1.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+014  hours   (4.179E+012 days)
    Half-Life from Model Lake : 1.094E+015  hours   (4.559E+013 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       9.04e-008       1.7          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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