ChemSpider 2D Image | 1,1'-[(4,6-Dimethoxy-1,3-phenylene)bis(methylene)]bis(2,4,6-trimethoxybenzene) | C28H34O8

1,1'-[(4,6-Dimethoxy-1,3-phenylene)bis(methylene)]bis(2,4,6-trimethoxybenzene)

  • Molecular FormulaC28H34O8
  • Average mass498.565 Da
  • Monoisotopic mass498.225372 Da
  • ChemSpider ID2968794

More details:

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

1,1'-[(4,6-Dimethoxy-1,3-phenylen)dimethylen]bis(2,4,6-trimethoxybenzol) [German] [ACD/IUPAC Name]
1,1'-[(4,6-Dimethoxy-1,3-phenylene)bis(methylene)]bis(2,4,6-trimethoxybenzene) [ACD/IUPAC Name]
1,1'-[(4,6-Diméthoxy-1,3-phénylène)diméthylène]bis(2,4,6-triméthoxybenzène) [French] [ACD/IUPAC Name]
Benzene, 1,5-dimethoxy-2,4-bis[(2,4,6-trimethoxyphenyl)methyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 610.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 236.6±30.0 °C
Index of Refraction: 1.541
Molar Refractivity: 138.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2911.61
ACD/KOC (pH 5.5): 10500.77
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2911.61
ACD/KOC (pH 7.4): 10500.77
Polar Surface Area: 74 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 440.3±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-012  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  0.001429
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4654e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-015  atm-m3/mole
   Group Method:   3.22E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -12.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6748
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4827  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7319
   Biowin6 (MITI Non-Linear Model):   0.3409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8075
 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):  6.99E-008 Pa (5.24E-010 mm Hg)
  Log Koa (Koawin est  ): 19.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.9 
       Octanol/air (Koa) model:  4.59E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.5048 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.151E+008
      Log Koc:  8.618 

 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 = 4.448 (BCF = 2.803e+004)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4062  hours   (169.3 days)
    Half-Life from Model Lake :  4.45E+004  hours   (1854 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.00535         1.23         1000       
   Water     0.934           4.32e+003    1000       
   Soil      41.9            8.64e+003    1000       
   Sediment  57.1            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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