ChemSpider 2D Image | (2,2,2-Triethoxyethyl)benzene | C14H22O3

(2,2,2-Triethoxyethyl)benzene

  • Molecular FormulaC14H22O3
  • Average mass238.323 Da
  • Monoisotopic mass238.156891 Da
  • ChemSpider ID489409

More details:

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

(2,2,2-Triethoxyethyl)benzene [ACD/IUPAC Name]
(2,2,2-Triéthoxyéthyl)benzène [French] [ACD/IUPAC Name]
(2,2,2-Triethoxyethyl)benzol [German] [ACD/IUPAC Name]
16754-56-6 [RN]
Benzene, (2,2,2-triethoxyethyl)- [ACD/Index Name]
[16754-56-6] [RN]
2,2,2-triethoxyethylbenzene
MFCD16529447 [MDL number]
Orthoacetic acid, phenyl-, triethyl ester
Triethyl orthophenylacetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 274.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 104.1±21.4 °C
Index of Refraction: 1.484
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 633.99
ACD/KOC (pH 5.5): 3526.42
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 633.99
ACD/KOC (pH 7.4): 3526.42
Polar Surface Area: 28 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 240.4±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000903  (Modified Grain method)
    Subcooled liquid VP: 0.00215 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):  5.691
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.976E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -5.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4092
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2100
   Biowin6 (MITI Non-Linear Model):   0.0791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8114
 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):  0.287 Pa (0.00215 mm Hg)
  Log Koa (Koawin est  ): 9.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  0.000828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000378 
       Mackay model           :  0.000837 
       Octanol/air (Koa) model:  0.0621 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6343 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000607 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.7
      Log Koc:  1.223 

 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 = 2.621 (BCF = 417.5)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6109  hours   (254.5 days)
    Half-Life from Model Lake : 6.677E+004  hours   (2782 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.26            9.64         1000       
   Water     14.6            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  7.1             8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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