ChemSpider 2D Image | MFCD00043305 | C6H14O3

MFCD00043305

  • Molecular FormulaC6H14O3
  • Average mass134.174 Da
  • Monoisotopic mass134.094299 Da
  • ChemSpider ID124504

More details:

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

1,1,1-Trimethoxypropan [German] [ACD/IUPAC Name]
1,1,1-Trimethoxypropane [ACD/IUPAC Name]
1,1,1-Triméthoxypropane [French] [ACD/IUPAC Name]
24823-81-2 [RN]
MFCD00043305
Propane, 1,1,1-trimethoxy- [ACD/Index Name]
Trimethyl orthopropionate
[24823-81-2] [RN]
1,1,1-TRIS(HYDROXYMETHYL)PROPANE
1219803-49-2 [RN]
More...

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

1736043 [DBID]
75604_FLUKA [DBID]
PubChem Substance ID 24851494 [DBID]
ZINC00391833 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 104.5±20.0 °C at 760 mmHg
Vapour Pressure: 35.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.9±3.0 kJ/mol
Flash Point: 25.4±17.3 °C
Index of Refraction: 1.393
Molar Refractivity: 35.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.22
ACD/KOC (pH 5.5): 97.56
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.22
ACD/KOC (pH 7.4): 97.56
Polar Surface Area: 28 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 146.7±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3641
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.146E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5423
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4361
   Biowin6 (MITI Non-Linear Model):   0.3180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5622
 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):  2.09E+003 Pa (15.7 mm Hg)
  Log Koa (Koawin est  ): 5.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-009 
       Octanol/air (Koa) model:  2.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-008 
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  1.92E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9251 E-12 cm3/molecule-sec
      Half-Life =     1.805 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-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 = 0.549 (BCF = 3.543)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      653.3  hours   (27.22 days)
    Half-Life from Model Lake :       7224  hours   (301 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.71            43.3         1000       
   Water     37.8            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 743 hr

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