ChemSpider 2D Image | 3,3'-DIMETHOXYBENZIL | C16H14O4

3,3'-DIMETHOXYBENZIL

  • Molecular FormulaC16H14O4
  • Average mass270.280 Da
  • Monoisotopic mass270.089203 Da
  • ChemSpider ID110088

More details:

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

1,2-Bis(3-methoxyphenyl)-1,2-ethandion [German] [ACD/IUPAC Name]
1,2-Bis(3-methoxyphenyl)-1,2-ethanedione [ACD/IUPAC Name]
1,2-Bis(3-méthoxyphényl)-1,2-éthanedione [French] [ACD/IUPAC Name]
1,2-Bis(3-methoxyphenyl)ethane-1,2-dione
1,2-Ethanedione, 1,2-bis(3-methoxyphenyl)- [ACD/Index Name]
254-793-5 [EINECS]
3,3'-DIMETHOXYBENZIL
40101-17-5 [RN]
Ethanedione, bis(3-methoxyphenyl)-
MFCD00038221 [MDL number]
More...

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

381802_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02168289 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 442.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 197.5±24.6 °C
Index of Refraction: 1.567
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.65
ACD/KOC (pH 5.5): 1302.35
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 157.65
ACD/KOC (pH 7.4): 1302.35
Polar Surface Area: 53 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 228.4±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-006  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  12.14
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.691E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -8.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8827
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4856  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3651
   Biowin6 (MITI Non-Linear Model):   0.1636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2695
 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):  0.00236 Pa (1.77E-005 mm Hg)
  Log Koa (Koawin est  ): 12.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00127 
       Octanol/air (Koa) model:  1.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0439 
       Mackay model           :  0.0923 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7872 E-12 cm3/molecule-sec
      Half-Life =     0.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0681 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.2
      Log Koc:  2.069 

 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 = 2.163 (BCF = 145.7)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.552E+007  hours   (1.48E+006 days)
    Half-Life from Model Lake : 3.875E+008  hours   (1.614E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.000209        13           1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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