ChemSpider 2D Image | 1,2-Bis(3,4-dimethoxyphenyl)ethanone | C18H20O5

1,2-Bis(3,4-dimethoxyphenyl)ethanone

  • Molecular FormulaC18H20O5
  • Average mass316.348 Da
  • Monoisotopic mass316.131073 Da
  • ChemSpider ID201343

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

1,2-Bis(3,4-dimethoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1,2-Bis(3,4-dimethoxyphenyl)ethanone [ACD/IUPAC Name]
1,2-Bis(3,4-diméthoxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1,2-bis(3,4-dimethoxyphenyl)- [ACD/Index Name]
(3S,5S,8R,9S,10S,13R,17R)-5,14-DIHYDROXY-13-METHYL-3-[(4R,6S)-4-METHYLSPIRO[4,6,7,7A-TETRAHYDRO-3AH-[1,3]DIOXOLO[4,5-D]PYRAN-2,1'-CYCLOPENTANE]-6-YL]OXY-17-(5-OXO-2H-FURAN-3-YL)-2,3,4,6,7,8,9,11,12,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-10-CARB
1,2-bis(3,4-dimethoxyphenyl)ethan-1-one
4927-55-3 [RN]
5446-21-9 [RN]
AC1L5KZM
AC1Q4CDY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0006566.P001 [DBID]
CBMicro_006555 [DBID]
NSC26690 [DBID]
ZINC00282254 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 456.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 200.6±27.4 °C
    Index of Refraction: 1.543
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.26
    ACD/KOC (pH 5.5): 810.39
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 81.26
    ACD/KOC (pH 7.4): 810.39
    Polar Surface Area: 54 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 38.4±3.0 dyne/cm
    Molar Volume: 277.7±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-007  (Modified Grain method)
    Subcooled liquid VP: 4.45E-006 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):  51.49
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.762E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -9.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1861
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1703  (months      )
   Biowin4 (Primary Survey Model) :   3.6090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6649
   Biowin6 (MITI Non-Linear Model):   0.5476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1436
 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):  0.000593 Pa (4.45E-006 mm Hg)
  Log Koa (Koawin est  ): 12.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00506 
       Octanol/air (Koa) model:  0.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1966 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.007E+004
      Log Koc:  4.003 

 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 = 0.517 (BCF = 3.288)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.074E+008  hours   (4.473E+006 days)
    Half-Life from Model Lake : 1.171E+009  hours   (4.88E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       6.47e-005       3.82         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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