ChemSpider 2D Image | 4-(2-Acetoxypropoxy)-3,5-dimethyl-1,2-phenylene diacetate | C17H22O7

4-(2-Acetoxypropoxy)-3,5-dimethyl-1,2-phenylene diacetate

  • Molecular FormulaC17H22O7
  • Average mass338.352 Da
  • Monoisotopic mass338.136566 Da
  • ChemSpider ID4935110

More details:






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

1,2-Benzenediol, 4-[2-(acetyloxy)propoxy]-3,5-dimethyl-, diacetate [ACD/Index Name]
4-(2-Acetoxypropoxy)-3,5-dimethyl-1,2-phenylen-diacetat [German] [ACD/IUPAC Name]
4-(2-Acetoxypropoxy)-3,5-dimethyl-1,2-phenylene diacetate [ACD/IUPAC Name]
Diacétate de 4-(2-acétoxypropoxy)-3,5-diméthyl-1,2-phénylène [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 421.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 182.9±28.8 °C
Index of Refraction: 1.499
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.13
ACD/KOC (pH 5.5): 444.65
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.13
ACD/KOC (pH 7.4): 444.65
Polar Surface Area: 88 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 291.1±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-006  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  7.594
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.703E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -8.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3503
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9865  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0235
   Biowin6 (MITI Non-Linear Model):   0.9283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2325
 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):  0.00321 Pa (2.41E-005 mm Hg)
  Log Koa (Koawin est  ): 11.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000934 
       Octanol/air (Koa) model:  0.0787 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0326 
       Mackay model           :  0.0695 
       Octanol/air (Koa) model:  0.863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0991 E-12 cm3/molecule-sec
      Half-Life =     0.532 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1866
      Log Koc:  3.271 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.805E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.443  days   
  Kb Half-Life at pH 7:      44.434  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.988 (BCF = 97.36)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.563E+006  hours   (1.901E+005 days)
    Half-Life from Model Lake : 4.978E+007  hours   (2.074E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.00181         12.8         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.824           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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