ChemSpider 2D Image | Triethyl orthoformate | C7H16O3

Triethyl orthoformate

  • Molecular FormulaC7H16O3
  • Average mass148.200 Da
  • Monoisotopic mass148.109940 Da
  • ChemSpider ID28955

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Featured data source



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

(Diethoxymethoxy)ethan [German] [ACD/IUPAC Name]
(Diethoxymethoxy)ethane [ACD/IUPAC Name]
(Diéthoxyméthoxy)éthane [French] [ACD/IUPAC Name]
1,1',1''-[methanetriyltris(oxy)]triethane
1,1,1-Triethoxymethane
122-51-0 [RN]
204-550-4 [EINECS]
355LRR361Q
4-02-00-00025 [Beilstein]
4-02-00-00025 (Beilstein Handbook Reference) [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

304050_SIAL [DBID]
60388_RIEDEL [DBID]
75530_FLUKA [DBID]
AI3-24333 [DBID]
BRN 0605384 [DBID]
MFCD00009230 [DBID]
NSC 5289 [DBID]
NSC5289 [DBID]
T60453_ALDRICH [DBID]
UN2524 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 142.5±0.0 °C at 760 mmHg
Vapour Pressure: 7.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 30.0±0.0 °C
Index of Refraction: 1.400
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.99
ACD/KOC (pH 5.5): 110.00
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.99
ACD/KOC (pH 7.4): 110.00
Polar Surface Area: 28 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 163.5±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) =  1.45
    Log Kow (Exper. database match) =  1.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  154.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  143 deg C
    VP  (exp database):  3.86E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7297
       log Kow used: 1.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8012.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.868E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (exp database)
  Log Kaw used:  -4.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3651
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8456  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3745
   Biowin6 (MITI Non-Linear Model):   0.3042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2623
 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):  515 Pa (3.86 mm Hg)
  Log Koa (Koawin est  ): 5.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-009 
       Octanol/air (Koa) model:  6.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-007 
       Mackay model           :  4.66E-007 
       Octanol/air (Koa) model:  5.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7804 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.38E-007 (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 = 0.224 (BCF = 1.675)
       log Kow used: 1.20 (expkow database)

 Volatilization from Water:
    Henry LC:  1.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        514  hours   (21.42 days)
    Half-Life from Model Lake :       5709  hours   (237.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            11.3         1000       
   Water     41.7            360          1000       
   Soil      56.9            720          1000       
   Sediment  0.0877          3.24e+003    0          
     Persistence Time: 369 hr




                    

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