ChemSpider 2D Image | (2,2-Diethoxyethoxy)benzene | C12H18O3


  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID86954

More details:

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

(2,2-Diethoxyethoxy)benzene [ACD/IUPAC Name]
(2,2-Diéthoxyéthoxy)benzène [French] [ACD/IUPAC Name]
(2,2-Diethoxyethoxy)benzol [German] [ACD/IUPAC Name]
251-041-8 [EINECS]
32438-31-6 [RN]
Acetaldehyde, phenoxy-, diethyl acetal
Benzene, (2,2-diethoxyethoxy)- [ACD/Index Name]
Phenoxyacetaldehyde diethyl acetal
Phenoxy-acetaldehyde, diethyl acetal

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

MFCD00272279 [DBID]
AI3-05965 [DBID]
AIDS017833 [DBID]
AIDS-017833 [DBID]
NCIOpen2_003387 [DBID]
NSC 67872 [DBID]
NSC67872 [DBID]
ZINC00163028 [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: 290.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 96.4±21.8 °C
    Index of Refraction: 1.481
    Molar Refractivity: 59.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.19
    ACD/KOC (pH 5.5): 549.20
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.19
    ACD/KOC (pH 7.4): 549.20
    Polar Surface Area: 28 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 32.6±3.0 dyne/cm
    Molar Volume: 209.1±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) =  2.45
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  273.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  37.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00608  (Modified Grain method)
        Subcooled liquid VP: 0.00796 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):  315.4
           log Kow used: 2.45 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  373.42 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.12E-007  atm-m3/mole
       Group Method:   1.38E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  5.334E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.45  (KowWin est)
      Log Kaw used:  -4.679  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.129
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2127
       Biowin2 (Non-Linear Model)     :   0.0579
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6810  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6069  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4242
       Biowin6 (MITI Non-Linear Model):   0.3525
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0064
     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):  1.06 Pa (0.00796 mm Hg)
      Log Koa (Koawin est  ): 7.129
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.83E-006 
           Octanol/air (Koa) model:  3.3E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000102 
           Mackay model           :  0.000226 
           Octanol/air (Koa) model:  0.000264 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  49.5921 E-12 cm3/molecule-sec
          Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.588 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000164 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  23.29
          Log Koc:  1.367 
     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 = 1.184 (BCF = 15.26)
           log Kow used: 2.45 (estimated)
     Volatilization from Water:
        Henry LC:  5.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1660  hours   (69.15 days)
        Half-Life from Model Lake : 1.823E+004  hours   (759.5 days)
     Removal In Wastewater Treatment:
        Total removal:               2.99  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.86  percent
        Total to Air:                0.03  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.246           5.18         1000       
       Water     23.6            900          1000       
       Soil      76              1.8e+003     1000       
       Sediment  0.177           8.1e+003     0          
         Persistence Time: 940 hr

    Click to predict properties on the Chemicalize site