ChemSpider 2D Image | 1,1'-[1,4-Butanediylbis(oxy)]bis(2,6-dimethoxybenzene) | C20H26O6

1,1'-[1,4-Butanediylbis(oxy)]bis(2,6-dimethoxybenzene)

  • Molecular FormulaC20H26O6
  • Average mass362.417 Da
  • Monoisotopic mass362.172943 Da
  • ChemSpider ID1691416

More details:

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

1,1'-[1,4-Butandiylbis(oxy)]bis(2,6-dimethoxybenzol) [German] [ACD/IUPAC Name]
1,1'-[1,4-Butanediylbis(oxy)]bis(2,6-dimethoxybenzene) [ACD/IUPAC Name]
1,1'-[1,4-Butanediylbis(oxy)]bis(2,6-diméthoxybenzène) [French] [ACD/IUPAC Name]
Benzene, 1,1'-[1,4-butanediylbis(oxy)]bis[2,6-dimethoxy- [ACD/Index Name]
1,1'-[Butane-1,4-diylbis(oxy)]bis(2,6-dimethoxybenzene)
2-[4-(2,6-DIMETHOXYPHENOXY)BUTOXY]-1,3-DIMETHOXYBENZENE
2-[4-(2,6-DIMETHOXYPHENOXY)BUTOXY]-1,3-DIMETHOXY-BENZENE
5732-22-9 [RN]

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

BIM-0005032.P001 [DBID]
CBMicro_004839 [DBID]
ZINC02931483 [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: 473.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 189.6±28.6 °C
Index of Refraction: 1.522
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 260.47
ACD/KOC (pH 5.5): 1865.53
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 260.47
ACD/KOC (pH 7.4): 1865.53
Polar Surface Area: 55 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 327.4±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  3.987
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-011  atm-m3/mole
   Group Method:   7.05E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.390E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -8.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3665
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0495  (months      )
   Biowin4 (Primary Survey Model) :   3.7876  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0539
   Biowin6 (MITI Non-Linear Model):   0.9252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1173
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 12.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.3757 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.299E+006
      Log Koc:  6.114 

 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 = 2.110 (BCF = 128.7)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.75  hours
    Half-Life from Model Lake :      353.3  hours   (14.72 days)

 Removal In Wastewater Treatment:
    Total removal:              19.64  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.44  percent
    Total to Air:                3.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0449          1.14         1000       
   Water     10.9            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  1.37            1.3e+004     0          
     Persistence Time: 1.54e+003 hr

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