Trimethyl orthoformate C4H10O3 structure

C4H10O3 structure
Molecular Formula C4H10O3
Average mass 106.120 Da
Density 0.9±0.1 g/cm3
Boiling Point 104.0±0.0 °C at 760 mmHg
Flash Point 15.6±0.0 °C
Molar Refractivity 25.8±0.3 cm3
Polarizability 10.2±0.5 10-24cm3
Surface Tension 22.3±3.0 dyne/cm
Molar Volume 114.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-36/37/38 Alfa Aesar A13760
      26-37-60 Alfa Aesar A13760
      3 Alfa Aesar A13760
      Danger Alfa Aesar A13760
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13760
      H225-H315-H319-H335 Alfa Aesar A13760
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A13760
  • Gas Chromatography
    • Retention Index (Kovats):

      582 (estimated with error: 68) NIST Spectra mainlib_134141, replib_229874
      654 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 149735; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      660 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 149735; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      702 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 149735; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 104.0±0.0 °C at 760 mmHg
Vapour Pressure: 36.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.9±3.0 kJ/mol
Flash Point: 15.6±0.0 °C
Index of Refraction: 1.370
Molar Refractivity: 25.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 35.16
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 35.16
Polar Surface Area: 28 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 22.3±3.0 dyne/cm
Molar Volume: 114.0±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) = -0.03
 Log Kow (Exper. database match) = 0.25
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 84.29 (Adapted Stein & Brown method)
 Melting Pt (deg C): -75.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 36.6 (Mean VP of Antoine & Grain methods)
 MP (exp database): 15 deg C
 BP (exp database): 104 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.851e+004
 log Kow used: 0.25 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.3429e+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 : 5.92E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.460E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.25 (exp database)
 Log Kaw used: -4.616 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.866
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.3451
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9386 (weeks )
 Biowin4 (Primary Survey Model) : 3.6654 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3514
 Biowin6 (MITI Non-Linear Model): 0.2889
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3402
 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): 4.64E+003 Pa (34.8 mm Hg)
 Log Koa (Koawin est ): 4.866
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.47E-010 
 Octanol/air (Koa) model: 1.8E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.34E-008 
 Mackay model : 5.17E-008 
 Octanol/air (Koa) model: 1.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.7490 E-12 cm3/molecule-sec
 Half-Life = 1.585 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.018 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.75E-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 = 0.500 (BCF = 3.162)
 log Kow used: 0.25 (expkow database)

 Volatilization from Water:
 Henry LC: 5.92E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1020 hours (42.49 days)
 Half-Life from Model Lake : 1.121E+004 hours (467.2 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 3.05 42.8 1000 
 Water 44.6 360 1000 
 Soil 52.2 720 1000 
 Sediment 0.083 3.24e+003 0 
 Persistence Time: 383 hr




 

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