ChemSpider 2D Image | 4-[(1,4-Dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)thio]butanoic acid | C14H12O6S

4-[(1,4-Dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)thio]butanoic acid

  • Molecular FormulaC14H12O6S
  • Average mass308.306 Da
  • Monoisotopic mass308.035461 Da
  • ChemSpider ID4437744

More details:






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

4-[(1,4-Dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)thio]butanoic acid
4-[(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)sulfanyl]butanoic acid [ACD/IUPAC Name]
4-[(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalinyl)sulfanyl]butansäure [German] [ACD/IUPAC Name]
4-[(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)sulfanyl]butanoic acid
65758-35-2 [RN]
Acide 4-[(5,8-dihydroxy-1,4-dioxo-1,4-dihydro-2-naphtalényl)sulfanyl]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)thio]- [ACD/Index Name]
4-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-ylsulfanyl)-butyric acid

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

AIDS223614 [DBID]
AIDS-223614 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 654.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 349.6±31.5 °C
Index of Refraction: 1.703
Molar Refractivity: 74.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 5.65
ACD/KOC (pH 5.5): 63.53
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 137 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 90.7±5.0 dyne/cm
Molar Volume: 191.9±5.0 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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-013  (Modified Grain method)
    Subcooled liquid VP: 1.03E-010 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):  320.8
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.497E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -15.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9187
   Biowin2 (Non-Linear Model)     :   0.5461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9503  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8234  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5109
   Biowin6 (MITI Non-Linear Model):   0.2613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2141
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.37E-008 Pa (1.03E-010 mm Hg)
  Log Koa (Koawin est  ): 18.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  218 
       Octanol/air (Koa) model:  3.31E+005 
   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 =  33.1965 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.866 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  44.47
      Log Koc:  1.648 

 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: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.507E+013  hours   (2.711E+012 days)
    Half-Life from Model Lake : 7.098E+014  hours   (2.958E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       3.56e-006       7.37         1000       
   Water     17              360          1000       
   Soil      82.7            720          1000       
   Sediment  0.254           3.24e+003    0          
     Persistence Time: 773 hr




                    

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