ChemSpider 2D Image | Acequinocyl | C24H32O4

Acequinocyl

  • Molecular FormulaC24H32O4
  • Average mass384.509 Da
  • Monoisotopic mass384.230072 Da
  • ChemSpider ID84245

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Featured data source



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

1,4-Naphthalenedione, 2-(acetyloxy)-3-dodecyl- [ACD/Index Name]
2-(Acetyloxy)-3-dodecyl-1,4-naphthalenedione
3-Acetoxy-2-dodecyl-1,4-naphthoquinone
3-Dodecyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl acetate [ACD/IUPAC Name]
3-Dodecyl-1,4-dioxo-1,4-dihydro-2-naphthalenylacetat
3-Dodecyl-1,4-dioxo-1,4-dihydro-2-naphthalinyl-acetat [German] [ACD/IUPAC Name]
3-Dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate
3-Dodecyl-2-hydroxy-1,4-naphthoquinone acetate
57960-19-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

INT 3792 [DBID]
AI3-29615 [DBID]
AKD 2023 [DBID]
DPX 3792 [DBID]
HSDB 7205 [DBID]
INT-3792 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 504.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 215.9±30.2 °C
Index of Refraction: 1.530
Molar Refractivity: 109.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 7.99
ACD/BCF (pH 5.5): 691978.56
ACD/KOC (pH 5.5): 527118.31
ACD/LogD (pH 7.4): 7.99
ACD/BCF (pH 7.4): 691978.56
ACD/KOC (pH 7.4): 527118.31
Polar Surface Area: 60 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 354.7±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-010  (Modified Grain method)
    Subcooled liquid VP: 4.14E-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):  0.002672
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00079487 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.710E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -6.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8608
   Biowin2 (Non-Linear Model)     :   0.9286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7247
   Biowin6 (MITI Non-Linear Model):   0.6861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3486
 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):  5.52E-006 Pa (4.14E-008 mm Hg)
  Log Koa (Koawin est  ): 13.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.543 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4487 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.358 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): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.066E+004
      Log Koc:  4.028 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.567E-001  L/mol-sec
  Kb Half-Life at pH 8:      51.178  days   
  Kb Half-Life at pH 7:       1.401  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.186 (BCF = 153.6)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+005  hours   (5138 days)
    Half-Life from Model Lake : 1.345E+006  hours   (5.606E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0652          6.41         1000       
   Water     1.95            900          1000       
   Soil      32.1            1.8e+003     1000       
   Sediment  65.9            8.1e+003     0          
     Persistence Time: 3.28e+003 hr




                    

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