ChemSpider 2D Image | Dimethyl 2,2'-[(4-hexyl-1,3-phenylene)bis(oxy)]diacetate | C18H26O6

Dimethyl 2,2'-[(4-hexyl-1,3-phenylene)bis(oxy)]diacetate

  • Molecular FormulaC18H26O6
  • Average mass338.395 Da
  • Monoisotopic mass338.172943 Da
  • ChemSpider ID2794073

More details:






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

2,2'-[(4-Hexyl-1,3-phénylène)bis(oxy)]diacétate de diméthyle [French] [ACD/IUPAC Name]
Acetic acid, 2,2'-[(4-hexyl-1,3-phenylene)bis(oxy)]bis-, dimethyl ester [ACD/Index Name]
Dimethyl 2,2'-[(4-hexyl-1,3-phenylene)bis(oxy)]diacetate [ACD/IUPAC Name]
Dimethyl-2,2'-[(4-hexyl-1,3-phenylen)bis(oxy)]diacetat [German] [ACD/IUPAC Name]
METHYL 2-[4-HEXYL-3-(2-METHOXY-2-OXOETHOXY)PHENOXY]ACETATE
methyl 2-{4-hexyl-3-[(methoxycarbonyl)methoxy]phenoxy}acetate

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

MLS000518895 [DBID]
SMR000129315 [DBID]
ZINC03898704 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 427.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 184.7±26.0 °C
Index of Refraction: 1.492
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 511.46
ACD/KOC (pH 5.5): 3023.94
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 511.46
ACD/KOC (pH 7.4): 3023.94
Polar Surface Area: 71 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 309.3±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-006  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  1.745
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-008  atm-m3/mole
   Group Method:   1.12E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -6.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3617
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8390  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1722  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0500
   Biowin6 (MITI Non-Linear Model):   0.9595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7272
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00249 Pa (1.87E-005 mm Hg)
  Log Koa (Koawin est  ): 10.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.00428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0416 
       Mackay model           :  0.0878 
       Octanol/air (Koa) model:  0.255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.6717 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  771.6
      Log Koc:  2.887 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.905E+000  L/mol-sec
  Kb Half-Life at pH 8:      21.620  hours  
  Kb Half-Life at pH 7:       9.008  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.564 (BCF = 366.3)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.414E+004  hours   (1839 days)
    Half-Life from Model Lake : 4.817E+005  hours   (2.007E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.0925          1.22         1000       
   Water     21.5            360          1000       
   Soil      73.8            720          1000       
   Sediment  4.62            3.24e+003    0          
     Persistence Time: 531 hr




                    

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