ChemSpider 2D Image | ((2,2-Dimethoxyethoxy)methyl)benzene | C11H16O3

((2,2-Dimethoxyethoxy)methyl)benzene

  • Molecular FormulaC11H16O3
  • Average mass196.243 Da
  • Monoisotopic mass196.109940 Da
  • ChemSpider ID5384368

More details:

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

((2,2-Dimethoxyethoxy)methyl)benzene
[(2,2-Dimethoxyethoxy)methyl]benzene [ACD/IUPAC Name]
[(2,2-Diméthoxyéthoxy)méthyl]benzène [French] [ACD/IUPAC Name]
[(2,2-Dimethoxyethoxy)methyl]benzol [German] [ACD/IUPAC Name]
127657-97-0 [RN]
Benzene, [(2,2-dimethoxyethoxy)methyl]- [ACD/Index Name]
[127657-97-0] [RN]
2-(Benzyloxy)-1,1-dimethoxyethane
2,2-dimethoxyethoxymethylbenzene
2-benzyloxyacetaldehyde dimethyl acetal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02572131 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 252.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 94.2±18.6 °C
Index of Refraction: 1.486
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 21.07
ACD/KOC (pH 5.5): 308.34
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 21.07
ACD/KOC (pH 7.4): 308.34
Polar Surface Area: 28 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 191.2±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.018  (Modified Grain method)
    Subcooled liquid VP: 0.0189 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):  4626
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-008  atm-m3/mole
   Group Method:   1.12E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -5.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2599
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7615  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1177
   Biowin6 (MITI Non-Linear Model):   0.0681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5010
 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):  2.52 Pa (0.0189 mm Hg)
  Log Koa (Koawin est  ): 6.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-006 
       Octanol/air (Koa) model:  1.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.3E-005 
       Mackay model           :  9.52E-005 
       Octanol/air (Koa) model:  0.000109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9430 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.91E-005 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.197 (BCF = 1.574)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+004  hours   (538.2 days)
    Half-Life from Model Lake :  1.41E+005  hours   (5877 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.621           9.19         1000       
   Water     38.2            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0795          3.24e+003    0          
     Persistence Time: 447 hr

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