ChemSpider 2D Image | Cleve's acid | C10H9NO3S

Cleve's acid

  • Molecular FormulaC10H9NO3S
  • Average mass223.248 Da
  • Monoisotopic mass223.030319 Da
  • ChemSpider ID60589

More details:

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

134-54-3 [RN]
205-146-0 [EINECS]
2-Naphthalenesulfonic acid, 4-amino- [ACD/Index Name]
4-Amino-2-naphthalenesulfonic acid [ACD/IUPAC Name]
4-Amino-2-naphthalinsulfonsäure [German] [ACD/IUPAC Name]
4-Aminonaphthalene-2-sulfonic acid
Acide 4-amino-2-naphtalènesulfonique [French] [ACD/IUPAC Name]
Cleve's acid
MFCD00454264
1-Naphthylamine, 3-sulfo-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00111903 [DBID]
NSC37046 [DBID]

    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: 1.713
    Molar Refractivity: 58.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.17
    ACD/LogD (pH 5.5): -3.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 89 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 72.2±3.0 dyne/cm
    Molar Volume: 148.6±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-010  (Modified Grain method)
    Subcooled liquid VP: 1.81E-008 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):  1965
       log Kow used: -0.91 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1020 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1020.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.863E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -11.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1837
   Biowin2 (Non-Linear Model)     :   0.0432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0383
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3911
 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):  2.41E-006 Pa (1.81E-008 mm Hg)
  Log Koa (Koawin est  ): 10.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  0.00851 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.405 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0591 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.8
      Log Koc:  2.336 

 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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+010  hours   (4.199E+008 days)
    Half-Life from Model Lake : 1.099E+011  hours   (4.581E+009 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       7.21e-005       5.83         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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