ChemSpider 2D Image | 2-Nitroso-1-naphthol-4-sulfonic acid | C10H7NO5S

2-Nitroso-1-naphthol-4-sulfonic acid

  • Molecular FormulaC10H7NO5S
  • Average mass253.231 Da
  • Monoisotopic mass253.004486 Da
  • ChemSpider ID69681

More details:






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

1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso- [ACD/Index Name]
222-964-3 [EINECS]
2-Nitroso-1-naphthol-4-sulfonic acid
3682-32-4 [RN]
4-Hydroxy-3-nitroso-1-naphthalenesulfonic acid [ACD/IUPAC Name]
4-Hydroxy-3-nitroso-1-naphthalinsulfonsäure [German] [ACD/IUPAC Name]
4-Hydroxy-3-nitrosonaphthalene-1-sulfonic acid
Acide 4-hydroxy-3-nitroso-1-naphtalènesulfonique [French] [ACD/IUPAC Name]
[3682-32-4]
1787-54-8 [RN]
More...

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

7T06PCA43O [DBID]
73930_FLUKA [DBID]
AIDS160109 [DBID]
AIDS-160109 [DBID]
CCRIS 4693 [DBID]
NSC 148310 [DBID]
NSC 163381 [DBID]
NSC 677526 [DBID]
NSC148310 [DBID]
NSC163381 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-36298]
    • Safety:

      20/21/22 Novochemy [NC-36298]
      20/21/36/37/39 Novochemy [NC-36298]
      GHS07; GHS09 Novochemy [NC-36298]
      H332; H403 Novochemy [NC-36298]
      P332+P313; P305+P351+P338 Novochemy [NC-36298]
      R52/53 Novochemy [NC-36298]
      Warning Novochemy [NC-36298]

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: 1.694
Molar Refractivity: 58.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -3.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 73.1±7.0 dyne/cm
Molar Volume: 153.5±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) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  2.803e+005
       log Kow used: -0.60 (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 :   2.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.580E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (KowWin est)
  Log Kaw used:  -13.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5190
   Biowin2 (Non-Linear Model)     :   0.3303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8382  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0862
   Biowin6 (MITI Non-Linear Model):   0.0466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0628
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 13.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  5.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1924 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  707
      Log Koc:  2.849 

 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: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.476E+012  hours   (1.449E+011 days)
    Half-Life from Model Lake : 3.792E+013  hours   (1.58E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.81e-007       8.79         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

Click to predict properties on the Chemicalize site






Advertisement