ChemSpider 2D Image | MFCD00993023 | C18H20O4

MFCD00993023

  • Molecular FormulaC18H20O4
  • Average mass300.349 Da
  • Monoisotopic mass300.136169 Da
  • ChemSpider ID218680

More details:

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

1,1'-(1,1-Ethendiyl)bis(3,4-dimethoxybenzol) [German] [ACD/IUPAC Name]
1,1'-(1,1-Ethenediyl)bis(3,4-dimethoxybenzene) [ACD/IUPAC Name]
1,1'-(1,1-Éthènediyl)bis(3,4-diméthoxybenzène) [French] [ACD/IUPAC Name]
4-[1-(3,4-DIMETHOXYPHENYL)VINYL]-1,2-DIMETHOXYBENZENE
Benzene, 1,1'-ethenylidenebis[3,4-dimethoxy- [ACD/Index Name]
MFCD00993023
1,1'-ethene-1,1-diylbis(3,4-dimethoxybenzene)
4-[1-(3,4-dimethoxyphenyl)ethenyl]-1,2-dimethoxybenzene
4-[1-(3,4-DIMETHOXYPHENYL)ETHENYL]-1,2-DIMETHOXY-BENZENE
5385-61-5 [RN]

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

NCIOpen2_003511 [DBID]
NSC68359 [DBID]
ZINC00242356 [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: 431.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 137.6±34.2 °C
    Index of Refraction: 1.538
    Molar Refractivity: 86.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 310.98
    ACD/KOC (pH 5.5): 2117.88
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 310.98
    ACD/KOC (pH 7.4): 2117.88
    Polar Surface Area: 37 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 34.5±3.0 dyne/cm
    Molar Volume: 277.8±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-006  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  25.1
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.629E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -7.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1322
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6628
   Biowin6 (MITI Non-Linear Model):   0.5003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5102
 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):  0.00264 Pa (1.98E-005 mm Hg)
  Log Koa (Koawin est  ): 10.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  0.00558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0394 
       Mackay model           :  0.0833 
       Octanol/air (Koa) model:  0.309 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.6944 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.431 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): 0.0614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.855E+004
      Log Koc:  4.994 

 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 = 1.723 (BCF = 52.85)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.676E+005  hours   (2.782E+004 days)
    Half-Life from Model Lake : 7.283E+006  hours   (3.034E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.00903         0.79         1000       
   Water     14              900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.448           8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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