ChemSpider 2D Image | 4,5-Bis(3,4-dimethoxyphenyl)-1,3-dioxol-2-one | C19H18O7

4,5-Bis(3,4-dimethoxyphenyl)-1,3-dioxol-2-one

  • Molecular FormulaC19H18O7
  • Average mass358.342 Da
  • Monoisotopic mass358.105255 Da
  • ChemSpider ID4464459

More details:






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

1,3-Dioxol-2-one, 4,5-bis(3,4-dimethoxyphenyl)- [ACD/Index Name]
4,5-Bis(3,4-dimethoxyphenyl)-1,3-dioxol-2-on [German] [ACD/IUPAC Name]
4,5-Bis(3,4-dimethoxyphenyl)-1,3-dioxol-2-one [ACD/IUPAC Name]
4,5-Bis(3,4-diméthoxyphényl)-1,3-dioxol-2-one [French] [ACD/IUPAC Name]
4,5-Bis-(3,4-dimethoxy-phenyl)-[1,3]dioxol-2-one
4,5-bis(3,4-dimethoxyphenyl)-1,3-dioxolen-2-one

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

A4036/0172061 [DBID]
ZINC04772372 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 485.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 213.2±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.25
ACD/KOC (pH 5.5): 707.72
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.25
ACD/KOC (pH 7.4): 707.72
Polar Surface Area: 72 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 281.0±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-012  (Modified Grain method)
    Subcooled liquid VP: 9.31E-010 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):  64.25
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.280E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -7.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1046
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1748  (months      )
   Biowin4 (Primary Survey Model) :   3.6392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4779
   Biowin6 (MITI Non-Linear Model):   0.1506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6573
 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):  1.24E-007 Pa (9.31E-010 mm Hg)
  Log Koa (Koawin est  ): 10.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.2 
       Octanol/air (Koa) model:  0.00409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.2944 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.905E+004
      Log Koc:  4.839 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.043 (BCF = 11.05)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.151E+006  hours   (1.73E+005 days)
    Half-Life from Model Lake : 4.528E+007  hours   (1.887E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.0245          0.669        1000       
   Water     24.1            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 1.26e+003 hr




                    

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