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Search term: 13244-33-2 (Found by approved synonym)
ChemSpider 2D Image | 2-Amino-5-methoxybenzenesulfonic acid | C7H9NO4S

2-Amino-5-methoxybenzenesulfonic acid

  • Molecular FormulaC7H9NO4S
  • Average mass203.216 Da
  • Monoisotopic mass203.025223 Da
  • ChemSpider ID75124

More details:

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

13244-33-2 [RN]
236-224-2 [EINECS]
2-Amino-5-methoxybenzenesulfonic acid [ACD/IUPAC Name]
2-Amino-5-methoxybenzolsulfonsäure [German] [ACD/IUPAC Name]
Acide 2-amino-5-méthoxybenzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 2-amino-5-methoxy- [ACD/Index Name]
MFCD00035804 [MDL number]
[13244-33-2] [RN]
[6470-17-3] [RN]
0-14-00-00813 [Beilstein]
More...

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

HJU535J932 [DBID]
AIDS020200 [DBID]
AIDS-020200 [DBID]
BRN 3284409 [DBID]
UNII:HJU535J932 [DBID]
UNII-HJU535J932 [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: 1.595
    Molar Refractivity: 47.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): -3.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 98 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 138.5±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) =  -2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-008  (Modified Grain method)
    Subcooled liquid VP: 4.47E-007 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):  2.155e+004
       log Kow used: -2.00 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.598E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.00  (KowWin est)
  Log Kaw used:  -11.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3252
   Biowin2 (Non-Linear Model)     :   0.3626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1923
   Biowin6 (MITI Non-Linear Model):   0.1010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0064
 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):  5.96E-005 Pa (4.47E-007 mm Hg)
  Log Koa (Koawin est  ): 9.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0503 
       Octanol/air (Koa) model:  0.00114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.645 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  0.0836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8772 E-12 cm3/molecule-sec
      Half-Life =     0.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.587E+010  hours   (6.611E+008 days)
    Half-Life from Model Lake : 1.731E+011  hours   (7.212E+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       2.32e-006       12.3         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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