ChemSpider 2D Image | MFCD00026926 | C8H18O4

MFCD00026926

  • Molecular FormulaC8H18O4
  • Average mass178.226 Da
  • Monoisotopic mass178.120514 Da
  • ChemSpider ID91793

More details:

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

123-59-1 [RN]
1-Ethoxy-1,3,3-trimethoxypropan [German] [ACD/IUPAC Name]
1-Ethoxy-1,3,3-trimethoxypropane [ACD/IUPAC Name]
1-Éthoxy-1,3,3-triméthoxypropane [French] [ACD/IUPAC Name]
1-ethoxy-1,3,3-trimethoxypropane|3-ETHOXY-1,1,3-TRIMETHOXYPROPANE
204-636-1 [EINECS]
MFCD00026926
Propane, 1-ethoxy-1,3,3-trimethoxy- [ACD/Index Name]
1,1,3-Trimethoxy-3-ethoxypropane
126189-95-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-28937 [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: 199.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 73.3±42.2 °C
Index of Refraction: 1.407
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.42
ACD/KOC (pH 5.5): 83.88
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.42
ACD/KOC (pH 7.4): 83.88
Polar Surface Area: 37 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 186.8±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.578e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9121e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-008  atm-m3/mole
   Group Method:   1.34E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.481E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -6.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7267
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7706  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1869
   Biowin6 (MITI Non-Linear Model):   0.0902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7909
 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):  130 Pa (0.977 mm Hg)
  Log Koa (Koawin est  ): 6.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-008 
       Octanol/air (Koa) model:  4.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.32E-007 
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  3.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5422 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.34E-006 (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: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.825E+004  hours   (2010 days)
    Half-Life from Model Lake : 5.265E+005  hours   (2.194E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.288           9.32         1000       
   Water     40.5            360          1000       
   Soil      59.2            720          1000       
   Sediment  0.0749          3.24e+003    0          
     Persistence Time: 501 hr

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