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ChemSpider 2D Image | Calmagite | C17H14N2O5S

Calmagite

  • Molecular FormulaC17H14N2O5S
  • Average mass358.368 Da
  • Monoisotopic mass358.062347 Da
  • ChemSpider ID10467539

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

1-Naphthalenesulfonic acid, 3-hydroxy-4-((2-hydroxy-5-methylphenyl)azo)-
1-Naphthalenesulfonic acid, 3-hydroxy-4-[(E)-2-(2-hydroxy-5-methylphenyl)diazenyl]- [ACD/Index Name]
3147-14-6 [RN]
3-Hydroxy-4-((6-hydroxy-m-tolyl)azo)-1-naphthalenesulfonic acid
3-Hydroxy-4-[(2-hydroxy-5-methylphenyl)azo]-1-naphthalenesulfonic Acid
3-Hydroxy-4-[(E)-(2-hydroxy-5-methylphenyl)diazenyl]-1-naphthalenesulfonic acid [ACD/IUPAC Name]
3-Hydroxy-4-[(E)-(2-hydroxy-5-methylphenyl)diazenyl]-1-naphthalinsulfonsäure [German] [ACD/IUPAC Name]
3-Hydroxy-4-[(E)-(2-hydroxy-5-methylphenyl)diazenyl]naphthalene-1-sulfonic acid
Acide 3-hydroxy-4-[(E)-(2-hydroxy-5-méthylphényl)diazényl]-1-naphtalènesulfonique [French] [ACD/IUPAC Name]
Calmagite
More...

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

0A3KVV9HZC [DBID]
318760_ALDRICH [DBID]
C204_ALDRICH [DBID]
UNII:0A3KVV9HZC [DBID]
UNII-0A3KVV9HZC [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.682
Molar Refractivity: 91.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): -1.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 241.4±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-015  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  16.92
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48288 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.428E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -18.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3976
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1421
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5145
 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):  5.01E-011 Pa (3.76E-013 mm Hg)
  Log Koa (Koawin est  ): 21.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E+004 
       Octanol/air (Koa) model:  9.89E+008 
   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 =  20.4610 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.273 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    :  7144
      Log Koc:  3.854 

 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: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.384E+017  hours   (5.765E+015 days)
    Half-Life from Model Lake :  1.51E+018  hours   (6.29E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       2.46e-007       12.5         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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