ChemSpider 2D Image | 4WUM31ES4U | C10H9NO7S2

4WUM31ES4U

  • Molecular FormulaC10H9NO7S2
  • Average mass319.311 Da
  • Monoisotopic mass318.982056 Da
  • ChemSpider ID6742

More details:



Featured data source



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

1-Naphthol-8-amino-3,6-disulfonic acid
2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy- [ACD/Index Name]
201-975-7 [EINECS]
4-Amino-5-hydroxy-2,7-naphthalenedisulfonic acid [ACD/IUPAC Name]
4-Amino-5-hydroxy-2,7-naphthalindisulfonsäure [German] [ACD/IUPAC Name]
4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
4WUM31ES4U
90-20-0 [RN]
Acide 4-amino-5-hydroxy-2,7-naphtalènedisulfonique [French] [ACD/IUPAC Name]
[90-20-0]
More...

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

AIDS000370 [DBID]
AIDS-000370 [DBID]
BRN 2225829 [DBID]
C.I. 35570 [DBID]
CCRIS 4693 [DBID]
NSC 190492 [DBID]
NSC190492 [DBID]
NSC8632 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30309]
    • Safety:

      20/21/22 Novochemy [NC-30309]
      20/21/36/37/39 Novochemy [NC-30309]
      GHS07 Biosynth Q-200431
      GHS07; GHS09 Novochemy [NC-30309]
      H315; H319; H335 Biosynth Q-200431
      H332; H403 Novochemy [NC-30309]
      Harmful/Irritant/Keep Cold SynQuest 8664-1-29
      IRRITANT Matrix Scientific 074462
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200431
      P301+P310; P337+P313 Novochemy [NC-30309]
      R52/53 Novochemy [NC-30309]
      TBC SynQuest 8664-1-29
      Warning Biosynth Q-200431
      Warning Novochemy [NC-30309]

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: 1.764
Molar Refractivity: 70.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -3.45
ACD/LogD (pH 5.5): -6.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 172 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 104.7±3.0 dyne/cm
Molar Volume: 169.8±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) =  -2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-017  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  3.536e+004
       log Kow used: -2.33 (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:
       Aromatic Amines-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.805E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.33  (KowWin est)
  Log Kaw used:  -21.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0301
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2541
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4964
 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):  3.75E-012 Pa (2.81E-014 mm Hg)
  Log Koa (Koawin est  ): 19.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E+005 
       Octanol/air (Koa) model:  6.65E+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 =  32.6295 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.934 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: -2.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.479E+020  hours   (1.033E+019 days)
    Half-Life from Model Lake : 2.705E+021  hours   (1.127E+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       3.35e-009       7.87         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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