ChemSpider 2D Image | 6-Acetyl-1,2-dihydro-5-acenaphthylenyl acetate | C16H14O3

6-Acetyl-1,2-dihydro-5-acenaphthylenyl acetate

  • Molecular FormulaC16H14O3
  • Average mass254.281 Da
  • Monoisotopic mass254.094299 Da
  • ChemSpider ID655688

More details:






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

6-Acetyl-1,2-dihydro-5-acenaphthylenyl acetate [ACD/IUPAC Name]
6-Acetyl-1,2-dihydro-5-acenaphthylenyl-acetat [German] [ACD/IUPAC Name]
6-acetyl-1,2-dihydroacenaphthylen-5-yl acetate
Acétate de 6-acétyl-1,2-dihydro-5-acénaphtylényle [French] [ACD/IUPAC Name]
Ethanone, 1-[6-(acetyloxy)-1,2-dihydro-5-acenaphthylenyl]- [ACD/Index Name]
(6-acetyl-1,2-dihydroacenaphthylen-5-yl) acetate
140172-84-5 [RN]
Acetic acid 6-acetyl-acenaphthen-5-yl ester
C16H14O3

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

EU-0046095 [DBID]
ZINC00197847 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 438.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 197.0±28.8 °C
Index of Refraction: 1.635
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 267.10
ACD/KOC (pH 5.5): 1899.41
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.10
ACD/KOC (pH 7.4): 1899.41
Polar Surface Area: 43 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 204.1±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-006  (Modified Grain method)
    Subcooled liquid VP: 2.52E-005 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):  2.052
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.033E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -6.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9168
   Biowin2 (Non-Linear Model)     :   0.9849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6053  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3394
   Biowin6 (MITI Non-Linear Model):   0.2200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1684
 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):  0.00336 Pa (2.52E-005 mm Hg)
  Log Koa (Koawin est  ): 10.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000893 
       Octanol/air (Koa) model:  0.00261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0312 
       Mackay model           :  0.0667 
       Octanol/air (Koa) model:  0.173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8934 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.049 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  780.5
      Log Koc:  2.892 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.100 (BCF = 12.59)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+005  hours   (6285 days)
    Half-Life from Model Lake : 1.646E+006  hours   (6.857E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0406          6.96         1000       
   Water     12.6            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.776           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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