ChemSpider 2D Image | Actinoquinol | C11H11NO4S

Actinoquinol

  • Molecular FormulaC11H11NO4S
  • Average mass253.274 Da
  • Monoisotopic mass253.040878 Da
  • ChemSpider ID22136

More details:






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

15301-40-3 [RN]
239-334-9 [EINECS]
5-Quinolinesulfonic acid, 8-ethoxy- [ACD/Index Name]
8-Ethoxy-5-chinolinsulfonsäure [German] [ACD/IUPAC Name]
8-Ethoxy-5-quinolinesulfonic acid [ACD/IUPAC Name]
8-ethoxyquinoline-5-sulfonic acid
Acide 8-éthoxy-5-quinoléinesulfonique [French] [ACD/IUPAC Name]
Actinoquinol [Wiki]
Actinoquinolum [Latin]
8-Ethoxy-5-chinolinsulfonsaeure
More...

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

02641_FLUKA [DBID]
NSC165584 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 63.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): -3.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 180.1±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-011  (Modified Grain method)
    MP  (exp database):  286 dec deg C
    Subcooled liquid VP: 2.06E-008 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):  5.425e+004
       log Kow used: -0.44 (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 :   2.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.616E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -11.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5351
   Biowin2 (Non-Linear Model)     :   0.6530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2669
   Biowin6 (MITI Non-Linear Model):   0.1499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1065
 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):  2.75E-006 Pa (2.06E-008 mm Hg)
  Log Koa (Koawin est  ): 11.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  0.0861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9734 E-12 cm3/molecule-sec
      Half-Life =     0.765 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  179.4
      Log Koc:  2.254 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.683E+010  hours   (1.535E+009 days)
    Half-Life from Model Lake : 4.018E+011  hours   (1.674E+010 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       0.000381        18.4         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form