ChemSpider 2D Image | chromotropic acid | C10H8O8S2

chromotropic acid

  • Molecular FormulaC10H8O8S2
  • Average mass320.296 Da
  • Monoisotopic mass319.966064 Da
  • ChemSpider ID60557

More details:



Featured data source



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

148-25-4 [RN]
2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy- [ACD/Index Name]
205-712-7 [EINECS]
4,5-Dihydroxy-2,7-naphthalenedisulfonic acid [ACD/IUPAC Name]
4,5-Dihydroxy-2,7-naphthalindisulfonsäure [German] [ACD/IUPAC Name]
4,5-Dihydroxynaphthalene-2,7-disulfonic acid
Acide 4,5-dihydroxy-2,7-naphtalènedisulfonique [French] [ACD/IUPAC Name]
chromotropic acid
[148-25-4]
[148254-63-1]
More...

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

S596OD720M [DBID]
AI3-18239 [DBID]
AIDS000369 [DBID]
AIDS-000369 [DBID]
C11323 [DBID]
NSC 37043 [DBID]
NSC37043 [DBID]
NSC4883 [DBID]
UNII:S596OD720M [DBID]
UNII-S596OD720M [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.757
Molar Refractivity: 68.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -3.86
ACD/LogD (pH 5.5): -6.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 166 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 104.4±3.0 dyne/cm
Molar Volume: 166.0±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) =  -1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-016  (Modified Grain method)
    Subcooled liquid VP: 5.04E-014 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):  1e+006
       log Kow used: -1.90 (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:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.195E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.90  (KowWin est)
  Log Kaw used:  -22.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3791
   Biowin2 (Non-Linear Model)     :   0.1444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8886  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0351
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1379
 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):  6.72E-012 Pa (5.04E-014 mm Hg)
  Log Koa (Koawin est  ): 20.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+005 
       Octanol/air (Koa) model:  6.1E+007 
   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 =  12.1775 E-12 cm3/molecule-sec
      Half-Life =     0.878 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.540 Hrs
   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    :  2558
      Log Koc:  3.408 

 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: -1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.45E+020  hours   (3.521E+019 days)
    Half-Life from Model Lake : 9.218E+021  hours   (3.841E+020 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-010       21.1         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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