ChemSpider 2D Image | orange G free acid | C16H12N2O7S2

orange G free acid

  • Molecular FormulaC16H12N2O7S2
  • Average mass408.406 Da
  • Monoisotopic mass408.008606 Da
  • ChemSpider ID10443852

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-[(E)-2-phenyldiazenyl]- [ACD/Index Name]
14245-98-8 [RN]
7-Hydroxy-8-[(E)-phenyldiazenyl]-1,3-naphthalenedisulfonic acid [ACD/IUPAC Name]
7-Hydroxy-8-[(E)-phenyldiazenyl]-1,3-naphthalindisulfonsäure [German] [ACD/IUPAC Name]
Acide 7-hydroxy-8-[(E)-phényldiazényl]-1,3-naphtalènedisulfonique [French] [ACD/IUPAC Name]
orange G free acid
1,3-NAPHTHALENEDISULFONIC ACID, 7-HYDROXY-8-(PHENYLAZO)-
7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid
C.I. Acid Orange 10 (Parent)
Ora

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

3U2C2O009A [DBID]
UNII:3U2C2O009A [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.715
Molar Refractivity: 96.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): -4.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 75.6±7.0 dyne/cm
Molar Volume: 246.4±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-019  (Modified Grain method)
    Subcooled liquid VP: 1.2E-016 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):  242.7
       log Kow used: 1.40 (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 :   3.26E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.679E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -20.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1076
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3663
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4775
 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):  1.6E-014 Pa (1.2E-016 mm Hg)
  Log Koa (Koawin est  ): 22.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E+008 
       Octanol/air (Koa) model:  4.62E+009 
   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 =   1.9870 E-12 cm3/molecule-sec
      Half-Life =     5.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.596 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    :  1.904E+004
      Log Koc:  4.280 

 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: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.629E+019  hours   (1.512E+018 days)
    Half-Life from Model Lake : 3.959E+020  hours   (1.65E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       6.23e-006       129          1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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