ChemSpider 2D Image | 5-Acetyl-1,3-phenylene bis(2,2-dimethylpropanoate) | C18H24O5

5-Acetyl-1,3-phenylene bis(2,2-dimethylpropanoate)

  • Molecular FormulaC18H24O5
  • Average mass320.380 Da
  • Monoisotopic mass320.162384 Da
  • ChemSpider ID15027926

More details:

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

5-Acetyl-1,3-phenylen-bis(2,2-dimethylpropanoat) [German] [ACD/IUPAC Name]
5-Acetyl-1,3-phenylene bis(2,2-dimethylpropanoate) [ACD/IUPAC Name]
Bis(2,2-diméthylpropanoate) de 5-acétyl-1,3-phénylène [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 5-acetyl-1,3-phenylene ester [ACD/Index Name]
[3-acetyl-5-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
107-20-0 [RN]
3',5'-Dipivaloxyacetophenone
3???,5???-Dipivaloxyacetophenone
3�?5�?Dipivaloxyacetophenone
406919-44-6 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 430.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 186.9±26.0 °C
Index of Refraction: 1.499
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 589.37
ACD/KOC (pH 5.5): 3346.92
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 589.37
ACD/KOC (pH 7.4): 3346.92
Polar Surface Area: 70 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 295.4±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-005  (Modified Grain method)
    Subcooled liquid VP: 7.31E-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):  2.096
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.580E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -6.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5823
   Biowin2 (Non-Linear Model)     :   0.9381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7270
   Biowin6 (MITI Non-Linear Model):   0.5736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7239
 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):  0.00975 Pa (7.31E-005 mm Hg)
  Log Koa (Koawin est  ): 10.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000308 
       Octanol/air (Koa) model:  0.0144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.535 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9799 E-12 cm3/molecule-sec
      Half-Life =     5.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  172.2
      Log Koc:  2.236 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.247E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.069  days   
  Kb Half-Life at pH 7:     110.692  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.749 (BCF = 56.12)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+005  hours   (5620 days)
    Half-Life from Model Lake : 1.472E+006  hours   (6.131E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.0532          130          1000       
   Water     10.7            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  4.72            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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