ChemSpider 2D Image | 7-(2-Naphthyl)-4,7-dioxoheptyl acetate | C19H20O4

7-(2-Naphthyl)-4,7-dioxoheptyl acetate

  • Molecular FormulaC19H20O4
  • Average mass312.360 Da
  • Monoisotopic mass312.136169 Da
  • ChemSpider ID9862922

More details:

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

1,4-Heptanedione, 7-(acetyloxy)-1-(2-naphthalenyl)- [ACD/Index Name]
7-(2-Naphthyl)-4,7-dioxoheptyl acetate [ACD/IUPAC Name]
7-(2-Naphthyl)-4,7-dioxoheptyl-acetat [German] [ACD/IUPAC Name]
Acétate de 7-(2-naphtyl)-4,7-dioxoheptyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 495.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 218.6±24.6 °C
Index of Refraction: 1.565
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.81
ACD/KOC (pH 5.5): 1520.91
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.81
ACD/KOC (pH 7.4): 1520.91
Polar Surface Area: 60 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 271.2±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-006 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):  42.54
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-012  atm-m3/mole
   Group Method:   1.04E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.367E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -9.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7867
   Biowin2 (Non-Linear Model)     :   0.8515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6041  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6671
   Biowin6 (MITI Non-Linear Model):   0.6522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3935
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 12.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3766 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  500.2
      Log Koc:  2.699 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.025E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.232  days   
  Kb Half-Life at pH 7:       2.142  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.613 (BCF = 4.101)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  9.95E+009  hours   (4.146E+008 days)
    Half-Life from Model Lake : 1.085E+011  hours   (4.523E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       1.48e-006       7.93         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.204           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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