ChemSpider 2D Image | BIS[2-(P-METHOXYPHENYL)ETHYL] ETHER | C18H22O5

BIS[2-(P-METHOXYPHENYL)ETHYL] ETHER

  • Molecular FormulaC18H22O5
  • Average mass318.364 Da
  • Monoisotopic mass318.146729 Da
  • ChemSpider ID546394

More details:

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

1,1'-[Oxybis(2,1-ethandiyloxy)]bis(4-methoxybenzol) [German] [ACD/IUPAC Name]
1,1'-[Oxybis(2,1-ethanediyloxy)]bis(4-methoxybenzene) [ACD/IUPAC Name]
1,1'-[Oxybis(2,1-éthanediyloxy)]bis(4-méthoxybenzène) [French] [ACD/IUPAC Name]
1,1'-[Oxybis(ethane-2,1-diyloxy)]bis(4-methoxybenzene)
104104-12-3 [RN]
1-Methoxy-4-(2-[2-(4-methoxyphenoxy)ethoxy]ethoxy)benzene
1-METHOXY-4-{2-[2-(4-METHOXYPHENOXY)ETHOXY]ETHOXY}BENZENE
Benzene, 1,1'-[oxybis(2,1-ethanediyloxy)]bis[4-methoxy- [ACD/Index Name]
Bis(2-(p-methoxyphenoxy)ethyl) ether
BIS[2-(P-METHOXYPHENYL)ETHYL] ETHER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0029788.P001 [DBID]
CBMicro_030047 [DBID]
CCRIS 4693 [DBID]
ZINC02516823 [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: 68.9±3.0 kJ/mol
Flash Point: 187.1±27.2 °C
Index of Refraction: 1.529
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.79
ACD/KOC (pH 5.5): 985.43
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.79
ACD/KOC (pH 7.4): 985.43
Polar Surface Area: 46 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 285.7±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-007  (Modified Grain method)
    Subcooled liquid VP: 8.07E-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):  6.709
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-011  atm-m3/mole
   Group Method:   1.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.284E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -8.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7763
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8116
   Biowin6 (MITI Non-Linear Model):   0.7749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4723
 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):  0.00108 Pa (8.07E-006 mm Hg)
  Log Koa (Koawin est  ): 12.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00279 
       Octanol/air (Koa) model:  0.295 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0915 
       Mackay model           :  0.182 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.8927 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+004
      Log Koc:  4.088 

 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 = 2.144 (BCF = 139.4)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9166  hours   (381.9 days)
    Half-Life from Model Lake : 1.001E+005  hours   (4172 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.135           3.84         1000       
   Water     16.7            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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