ChemSpider 2D Image | (7E)-8-Oxo-7-[(6-sulfo-2-naphthyl)hydrazono]-7,8-dihydro-5-quinolinesulfonic acid | C19H13N3O7S2

(7E)-8-Oxo-7-[(6-sulfo-2-naphthyl)hydrazono]-7,8-dihydro-5-quinolinesulfonic acid

  • Molecular FormulaC19H13N3O7S2
  • Average mass459.452 Da
  • Monoisotopic mass459.019501 Da
  • ChemSpider ID4573127

  • Double-bond stereo - Double-bond stereo

More details:

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

(7E)-8-Oxo-7-[(6-sulfo-2-naphthyl)hydrazono]-7,8-dihydro-5-chinolinsulfonsäure [German] [ACD/IUPAC Name]
(7E)-8-Oxo-7-[(6-sulfo-2-naphthyl)hydrazono]-7,8-dihydro-5-quinolinesulfonic acid [ACD/IUPAC Name]
56990-57-9 [RN]
5-Quinolinesulfonic acid, 7,8-dihydro-8-oxo-7-[2-(6-sulfo-2-naphthalenyl)hydrazinylidene]-, (7E)- [ACD/Index Name]
Acide (7E)-8-oxo-7-[(6-sulfo-2-naphtyl)hydrazono]-7,8-dihydro-5-quinoléinesulfonique [French] [ACD/IUPAC Name]
8-Hydroxy-7-(6-sulfo-naphthalen-2-ylazo)-quinoline-5-sulfonic acid

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

AIDS073143 [DBID]
AIDS-073143 [DBID]
NCGC00013917 [DBID]
NCI60_041943 [DBID]
NCIStruc1_001562 [DBID]
NCIStruc2_001738 [DBID]
NSC 87877 [DBID]
NSC87877 [DBID]
NSC-87877 [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: 1.758
Molar Refractivity: 111.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.08
ACD/LogD (pH 5.5): -4.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 180 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 79.1±7.0 dyne/cm
Molar Volume: 270.7±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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  737.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-022  (Modified Grain method)
    Subcooled liquid VP: 9.02E-019 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):  28.86
       log Kow used: -0.41 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.023E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -23.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2657
   Biowin2 (Non-Linear Model)     :   0.5494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2820  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4682
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2240
 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):  1.2E-016 Pa (9.02E-019 mm Hg)
  Log Koa (Koawin est  ): 22.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E+010 
       Octanol/air (Koa) model:  1.9E+010 
   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 = 115.1445 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 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
   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    :  1.274E+005
      Log Koc:  5.105 

 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: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+022  hours   (4.251E+020 days)
    Half-Life from Model Lake : 1.113E+023  hours   (4.638E+021 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       4.49e-006       1.91         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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