ChemSpider 2D Image | MFCD00066721 | C10H7NO8S2

MFCD00066721

  • Molecular FormulaC10H7NO8S2
  • Average mass333.294 Da
  • Monoisotopic mass332.961304 Da
  • ChemSpider ID10223

More details:

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

2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-nitroso- [ACD/Index Name]
3-Hydroxy-4-nitroso-2,7-naphthalenedisulfonic acid [ACD/IUPAC Name]
3-Hydroxy-4-nitroso-2,7-naphthalindisulfonsäure [German] [ACD/IUPAC Name]
Acide 3-hydroxy-4-nitroso-2,7-naphtalènedisulfonique [French] [ACD/IUPAC Name]
MFCD00066721
1-nitroso-2-naphthol-3,6-disulfonic acid
2,7-NAPHTHALENEDISULFONIC ACID 3-HYDROXY-4-NITROSO-
2007-19-4 [RN]
3-Hydroxy-4-nitrosonaphthalene-2,7-disulfonic acid
MFCD11853181

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

AIDS158798 [DBID]
AIDS-158798 [DBID]
NSC5044 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.747
Molar Refractivity: 69.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): -5.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 96.0±7.0 dyne/cm
Molar Volume: 171.1±7.0 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) =  -1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-016  (Modified Grain method)
    Subcooled liquid VP: 2.09E-013 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):  6.211e+005
       log Kow used: -1.55 (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 :   1.25E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.543E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.55  (KowWin est)
  Log Kaw used:  -20.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2571
   Biowin2 (Non-Linear Model)     :   0.0536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8034  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1380
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2186
 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):  2.79E-011 Pa (2.09E-013 mm Hg)
  Log Koa (Koawin est  ): 18.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+005 
       Octanol/air (Koa) model:  1.36E+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 =   6.6014 E-12 cm3/molecule-sec
      Half-Life =     1.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.443 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    :  5045
      Log Koc:  3.703 

 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: -1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.551E+018  hours   (3.563E+017 days)
    Half-Life from Model Lake : 9.328E+019  hours   (3.887E+018 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       2.09e-008       38.9         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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