ChemSpider 2D Image | Dimethyl 2,2'-[1,4-phenylenebis(oxy)]dipropanoate | C14H18O6

Dimethyl 2,2'-[1,4-phenylenebis(oxy)]dipropanoate

  • Molecular FormulaC14H18O6
  • Average mass282.289 Da
  • Monoisotopic mass282.110352 Da
  • ChemSpider ID3468915

More details:






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

2,2'-[1,4-Phénylènebis(oxy)]dipropanoate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2,2'-[1,4-phenylenebis(oxy)]dipropanoate [ACD/IUPAC Name]
Dimethyl-2,2'-[1,4-phenylenbis(oxy)]dipropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2,2'-[1,4-phenylenebis(oxy)]bis-, dimethyl ester [ACD/Index Name]
85977-51-1 [RN]
methyl 2-[4-(2-methoxy-1-methyl-2-oxoethoxy)phenoxy]propanoate
methyl 2-{4-[(1-methoxy-1-oxopropan-2-yl)oxy]phenoxy}propanoate
METHYL-2-[4-(2-METHOXY-1-METHYL-2-OXOETHOXY)PHENOXY]PROPANOATE
MFCD03617611 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 367.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.4±3.0 kJ/mol
    Flash Point: 160.1±22.4 °C
    Index of Refraction: 1.492
    Molar Refractivity: 70.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.65
    ACD/KOC (pH 5.5): 226.07
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.65
    ACD/KOC (pH 7.4): 226.07
    Polar Surface Area: 71 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 244.2±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) =  2.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  323.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  28.87  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00051  (Modified Grain method)
        Subcooled liquid VP: 0.000552 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):  264.7
           log Kow used: 2.07 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  303.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.44E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.157E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.07  (KowWin est)
      Log Kaw used:  -6.413  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.483
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2253
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7395  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.0526  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8834
       Biowin6 (MITI Non-Linear Model):   0.9066
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5041
     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):  0.0736 Pa (0.000552 mm Hg)
      Log Koa (Koawin est  ): 8.483
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.08E-005 
           Octanol/air (Koa) model:  7.46E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00147 
           Mackay model           :  0.00325 
           Octanol/air (Koa) model:  0.00594 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.7080 E-12 cm3/molecule-sec
          Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.806 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00236 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  57.05
          Log Koc:  1.756 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.533E-001  L/mol-sec
      Kb Half-Life at pH 8:      31.670  days   
      Kb Half-Life at pH 7:     316.703  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.895 (BCF = 7.849)
           log Kow used: 2.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.042E+005  hours   (4342 days)
        Half-Life from Model Lake : 1.137E+006  hours   (4.737E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.32  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.22  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       0.0751          9.61         1000       
       Water     23              900          1000       
       Soil      76.9            1.8e+003     1000       
       Sediment  0.0965          8.1e+003     0          
         Persistence Time: 1.31e+003 hr
    
    
    
    
                        

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