ChemSpider 2D Image | 3-[2-(2-Methoxyethoxy)ethoxy]propanal | C8H16O4

3-[2-(2-Methoxyethoxy)ethoxy]propanal

  • Molecular FormulaC8H16O4
  • Average mass176.210 Da
  • Monoisotopic mass176.104858 Da
  • ChemSpider ID9415814

More details:






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

3-[2-(2-Methoxyethoxy)ethoxy]propanal [ACD/IUPAC Name]
3-[2-(2-Methoxyethoxy)ethoxy]propanal [German] [ACD/IUPAC Name]
3-[2-(2-Méthoxyéthoxy)éthoxy]propanal [French] [ACD/IUPAC Name]
Propanal, 3-[2-(2-methoxyethoxy)ethoxy]- [ACD/Index Name]
356066-46-1 [RN]
MFCD26910955
m-PEG3-aldehyde

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 245.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 101.3±21.8 °C
Index of Refraction: 1.417
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -0.86
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.06
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.06
Polar Surface Area: 45 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 177.0±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) =  -0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0544  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.017e+005
       log Kow used: -0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-010  atm-m3/mole
   Group Method:   6.14E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.140E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.99  (KowWin est)
  Log Kaw used:  -7.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0938
   Biowin2 (Non-Linear Model)     :   0.0691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8061  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7609  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9006
   Biowin6 (MITI Non-Linear Model):   0.9211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2633
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.92 Pa (0.0519 mm Hg)
  Log Koa (Koawin est  ): 6.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-007 
       Octanol/air (Koa) model:  2.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-005 
       Mackay model           :  3.47E-005 
       Octanol/air (Koa) model:  0.000193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.2924 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.52E-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 = 0.500 (BCF = 3.162)
       log Kow used: -0.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.266E+009  hours   (5.274E+007 days)
    Half-Life from Model Lake : 1.381E+010  hours   (5.754E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.45e-005       3.46         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site






Advertisement