ChemSpider 2D Image | Calconcarboxylic acid | C21H14N2O7S

Calconcarboxylic acid

  • Molecular FormulaC21H14N2O7S
  • Average mass438.410 Da
  • Monoisotopic mass438.052185 Da
  • ChemSpider ID4737371

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Naphthalenecarboxylic acid, 3-hydroxy-4-[(2Z)-2-(2-oxo-4-sulfo-1(2H)-naphthalenylidene)hydrazinyl]- [ACD/Index Name]
3-Hydroxy-4-[(2Z)-2-(2-oxo-4-sulfo-1(2H)-naphthalenylidene)hydrazino]-2-naphthoic acid [ACD/IUPAC Name]
3-Hydroxy-4-[(2Z)-2-(2-oxo-4-sulfo-1(2H)-naphthalinyliden)hydrazino]-2-naphthoesäure [German] [ACD/IUPAC Name]
Acide 3-hydroxy-4-[(2Z)-2-(2-oxo-4-sulfo-1(2H)-naphtalénylidène)hydrazino]-2-naphtoïque [French] [ACD/IUPAC Name]
Calconcarboxylic acid
2,2'-dihydroxy-4'-sulpho-1,1'-azonaphthalene-3-carboxylic acid
223-117-0 [EINECS]
2-Benzoyl-3-phenylacrylic acid
2-Hydroxy-1-(2-hydroxy-4-sulfo-1-naphthylazo)-3-naphthoic acid [Wiki]
2-hydroxy-1-(2-hydroxy-4-sulfo-1-naphthylazo-3-naphthoic acid),
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 97307 [DBID]

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: 1.734
Molar Refractivity: 109.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 72.5±7.0 dyne/cm
Molar Volume: 272.5±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-020  (Modified Grain method)
    Subcooled liquid VP: 2.95E-017 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):  3.009
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1370.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.259E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -20.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9467
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0469
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1419
 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):  3.93E-015 Pa (2.95E-017 mm Hg)
  Log Koa (Koawin est  ): 22.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+008 
       Octanol/air (Koa) model:  2.62E+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 = 224.0340 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  2694
      Log Koc:  3.430 

 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: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.406E+019  hours   (5.858E+017 days)
    Half-Life from Model Lake : 1.534E+020  hours   (6.39E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       7.26e-005       1.05         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

Click to predict properties on the Chemicalize site


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