ChemSpider 2D Image | ACEQUINOCYL-HYDROXY | C22H30O3

ACEQUINOCYL-HYDROXY

  • Molecular FormulaC22H30O3
  • Average mass342.472 Da
  • Monoisotopic mass342.219482 Da
  • ChemSpider ID14392179

More details:






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

1,4-Naphthalenedione, 2-dodecyl-3-hydroxy- [ACD/Index Name]
2-Dodecyl-3-hydroxy-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Dodecyl-3-hydroxy-1,4-naphthoquinone [ACD/IUPAC Name]
2-Dodécyl-3-hydroxy-1,4-naphtoquinone [French] [ACD/IUPAC Name]
57960-31-3 [RN]
ACEQUINOCYL-HYDROXY
L66 BV EVJ CQ D12 [WLN]
2-Dodecyl-3-hydroxy-[1,4]naphthoquinone
2-dodecyl-3-hydroxy-naphthalene-1,4-dione
Acequinocyl-hydroxy 100 ng/?L in Cyclohexane
More...

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

DWA2JG4TUB [DBID]
UNII:DWA2JG4TUB [DBID]
UNII-DWA2JG4TUB [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 475.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 255.7±25.2 °C
Index of Refraction: 1.542
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.99
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 70303.39
ACD/KOC (pH 5.5): 71865.45
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 1309.29
ACD/KOC (pH 7.4): 1338.38
Polar Surface Area: 54 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 318.2±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-012  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  0.01243
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00039404 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  -5.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8653
   Biowin2 (Non-Linear Model)     :   0.5501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8557  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6667
   Biowin6 (MITI Non-Linear Model):   0.6304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3081
 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):  3.41E-008 Pa (2.56E-010 mm Hg)
  Log Koa (Koawin est  ): 12.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.9 
       Octanol/air (Koa) model:  0.366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5466 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.344 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1192
      Log Koc:  3.076 

 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 = 2.138 (BCF = 137.4)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+004  hours   (523.8 days)
    Half-Life from Model Lake : 1.373E+005  hours   (5721 days)

 Removal In Wastewater Treatment:
    Total removal:              93.67  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.181           6.39         1000       
   Water     4.4             360          1000       
   Soil      33.1            720          1000       
   Sediment  62.4            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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