ChemSpider 2D Image | 6,6'-Oxydi(2-naphthalenesulfonic acid) | C20H14O7S2

6,6'-Oxydi(2-naphthalenesulfonic acid)

  • Molecular FormulaC20H14O7S2
  • Average mass430.451 Da
  • Monoisotopic mass430.018097 Da
  • ChemSpider ID168069

More details:






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

2-Naphthalenesulfonic acid, 6,6'-oxybis- [ACD/Index Name]
6,6'-Oxydi(2-naphthalenesulfonic acid) [ACD/IUPAC Name]
6,6'-Oxydi(2-naphthalinsulfonsäure) [German] [ACD/IUPAC Name]
Acide 6,6'-oxydi(2-naphtalènesulfonique) [French] [ACD/IUPAC Name]
2,4-DIMETHYLPENTANE-1,3-DIYL BIS[(2-BROMOPROPANOYL)CARBAMATE]
31034-03-4 [RN]
35854-51-4 [RN]
6,6'-Oxybis(2-naphthalenesulfonic acid)
6,6'-OXYDINAPHTHALENE-2-SULFONIC ACID
DONS

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.728
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): -3.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 71.9±3.0 dyne/cm
Molar Volume: 273.8±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-020  (Modified Grain method)
    Subcooled liquid VP: 2.98E-017 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):  1.681
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5498e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.884E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -16.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2270
   Biowin2 (Non-Linear Model)     :   0.0516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2303
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8847
 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):  3.97E-015 Pa (2.98E-017 mm Hg)
  Log Koa (Koawin est  ): 19.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E+008 
       Octanol/air (Koa) model:  4.89E+006 
   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 =  14.9518 E-12 cm3/molecule-sec
      Half-Life =     0.715 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.584 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    :  1.613E+005
      Log Koc:  5.208 

 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: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.958E+015  hours   (2.066E+014 days)
    Half-Life from Model Lake : 5.409E+016  hours   (2.254E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.104           17.2         1000       
   Water     19.3            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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