ChemSpider 2D Image | Bis[2-(2-ethoxyethoxy)ethyl] phthalate | C20H30O8

Bis[2-(2-ethoxyethoxy)ethyl] phthalate

  • Molecular FormulaC20H30O8
  • Average mass398.447 Da
  • Monoisotopic mass398.194061 Da
  • ChemSpider ID60383

More details:

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

1,2-Benzenedicarboxylic acid, 1,2-bis[2-(2-ethoxyethoxy)ethyl] ester
1,2-Benzenedicarboxylic acid, bis(2-(2-ethoxyethoxy)ethyl) ester
1,2-Benzenedicarboxylic acid, bis[2- (2-ethoxyethoxy)ethyl] ester
1,2-Benzenedicarboxylic acid, bis[2-(2-ethoxyethoxy)ethyl] ester [ACD/Index Name]
117-85-1 [RN]
204-215-2 [EINECS]
Bis[2-(2-ethoxyethoxy)ethyl] phthalate [ACD/IUPAC Name]
Bis[2-(2-ethoxyethoxy)ethyl]-phthalat [German] [ACD/IUPAC Name]
Phtalate de bis[2-(2-éthoxyéthoxy)éthyle] [French] [ACD/IUPAC Name]
Phthalic acid, bis[2- (2-ethoxyethoxy)ethyl] ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-00822 [DBID]
NSC97305 [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: 438.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 186.1±26.0 °C
Index of Refraction: 1.491
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.30
ACD/KOC (pH 5.5): 197.38
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.30
ACD/KOC (pH 7.4): 197.38
Polar Surface Area: 90 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 355.7±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  149.1
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8185.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Surfactants-nonionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-014  atm-m3/mole
   Group Method:   2.34E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.938E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -12.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4832
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7479
   Biowin6 (MITI Non-Linear Model):   0.5746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1302
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 13.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  9.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2123 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.645E-001  L/mol-sec
  Kb Half-Life at pH 8:      48.770  days   
  Kb Half-Life at pH 7:       1.335  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.492 (BCF = 3.104)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.994E+014  hours   (2.081E+013 days)
    Half-Life from Model Lake : 5.449E+015  hours   (2.27E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       4.5e-011        4.41         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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