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Search term: 887-76-3 (Found by approved synonym)
ChemSpider 2D Image | 1-Diazo-2-naphthol-4-sulfonic Acid | C10H6N2O4S

1-Diazo-2-naphthol-4-sulfonic Acid

  • Molecular FormulaC10H6N2O4S
  • Average mass250.231 Da
  • Monoisotopic mass250.004822 Da
  • ChemSpider ID92057

More details:

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

1,2-NAPHTHOXY-DIAZOLE-4-SULFONIC ACID
1-Diazo-2-naphthol-4-sulfonic Acid
1-Naphthalenediazonium, 2-hydroxy-4-sulfo-, inner salt [ACD/Index Name]
212-958-9 [EINECS]
4857-47-0 [RN]
4-Diazonio-3-hydroxy-1-naphtalènesulfonate [French] [ACD/IUPAC Name]
4-Diazonio-3-hydroxy-1-naphthalenesulfonate [ACD/IUPAC Name]
4-Diazonio-3-hydroxy-1-naphthalinsulfonat [German] [ACD/IUPAC Name]
887-76-3 [RN]
MFCD00012409 [MDL number]
More...

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

227285_ALDRICH [DBID]
CBDivE_006359 [DBID]
ZINC04528703 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 114 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-017  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  286.9
       log Kow used: -0.11 (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:
       Diazoniums-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.973E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -12.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2862
   Biowin2 (Non-Linear Model)     :   0.0701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0748
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6527
 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):  1.92E-012 Pa (1.44E-014 mm Hg)
  Log Koa (Koawin est  ): 12.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+006 
       Octanol/air (Koa) model:  1.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.9351 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 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    :  365.9
      Log Koc:  2.563 

 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: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.502E+011  hours   (1.459E+010 days)
    Half-Life from Model Lake :  3.82E+012  hours   (1.592E+011 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       0.117           1.7          1000       
   Water     52.1            900          1000       
   Soil      47.7            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 628 hr

Click to predict properties on the Chemicalize site


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