ChemSpider 2D Image | 1,4-Bis(1,1-diethoxyethyl)benzene | C18H30O4

1,4-Bis(1,1-diethoxyethyl)benzene

  • Molecular FormulaC18H30O4
  • Average mass310.428 Da
  • Monoisotopic mass310.214417 Da
  • ChemSpider ID125865

More details:

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

1,4-Bis(1,1-diethoxyethyl)benzene [ACD/IUPAC Name]
1,4-Bis(1,1-diéthoxyéthyl)benzène [French] [ACD/IUPAC Name]
1,4-Bis(1,1-diethoxyethyl)benzol [German] [ACD/IUPAC Name]
Benzene, 1,4-bis(1,1-diethoxyethyl)- [ACD/Index Name]
47189-08-2 [RN]
p-Diacetylbenzene bis(ethyl ketal)
p-Diacetylbenzene diethyl ketal

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

Density: 1.0±0.1 g/cm3
Boiling Point: 346.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 19.7±35.7 °C
Index of Refraction: 1.475
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1513.09
ACD/KOC (pH 5.5): 6572.72
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1513.09
ACD/KOC (pH 7.4): 6572.72
Polar Surface Area: 37 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 314.3±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  0.4128
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -6.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1575
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0542  (months      )
   Biowin4 (Primary Survey Model) :   3.0540  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1627
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6166
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 12.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  0.263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7991 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.31
      Log Koc:  1.124 

 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 = 3.278 (BCF = 1898)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.052E+005  hours   (1.272E+004 days)
    Half-Life from Model Lake :  3.33E+006  hours   (1.387E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.0114          8.34         1000       
   Water     5.64            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  24.8            1.3e+004     0          
     Persistence Time: 3.57e+003 hr

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