ChemSpider 2D Image | 1,1,1-Trimethoxyethane | C5H12O3

1,1,1-Trimethoxyethane

  • Molecular FormulaC5H12O3
  • Average mass120.147 Da
  • Monoisotopic mass120.078644 Da
  • ChemSpider ID14322

More details:






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

1,1,1-Trimethoxyethan [German] [ACD/IUPAC Name]
1,1,1-Trimethoxyethane [ACD/IUPAC Name]
1,1,1-Triméthoxyéthane [French] [ACD/IUPAC Name]
1445-45-0 [RN]
215-892-9 [EINECS]
Ethane, 1,1,1-trimethoxy- [ACD/Index Name]
MFCD00008477 [MDL number]
Trimethyl orthoacetate
"1,1,1-TRIMETHOXYETHANE"
"1,1,1-TRIMETHOXYETHANE"|"1,1,1-TRIMETHOXYETHANE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

04H7A3FK37 [DBID]
237876_ALDRICH [DBID]
75582_FLUKA [DBID]
AI3-24332 [DBID]
UNII:04H7A3FK37 [DBID]
ZINC00391831 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 108.0±0.0 °C at 760 mmHg
Vapour Pressure: 30.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: 16.7±0.0 °C
Index of Refraction: 1.384
Molar Refractivity: 30.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.56
ACD/KOC (pH 5.5): 68.21
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.56
ACD/KOC (pH 7.4): 68.21
Polar Surface Area: 28 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 130.2±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  98.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.1  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  108 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.083e+004
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.540E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -4.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5357
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6955  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4284
   Biowin6 (MITI Non-Linear Model):   0.3127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5882
 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):  3.92E+003 Pa (29.4 mm Hg)
  Log Koa (Koawin est  ): 5.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-010 
       Octanol/air (Koa) model:  1.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.76E-008 
       Mackay model           :  6.12E-008 
       Octanol/air (Koa) model:  8.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9648 E-12 cm3/molecule-sec
      Half-Life =     3.608 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.44E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.171 (BCF = 1.483)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      817.6  hours   (34.07 days)
    Half-Life from Model Lake :       9011  hours   (375.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.5             86.6         1000       
   Water     45.3            900          1000       
   Soil      52.1            1.8e+003     1000       
   Sediment  0.0987          8.1e+003     0          
     Persistence Time: 688 hr




                    

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