ChemSpider 2D Image | 1,1,1-Triethoxybutane | C10H22O3

1,1,1-Triethoxybutane

  • Molecular FormulaC10H22O3
  • Average mass190.280 Da
  • Monoisotopic mass190.156891 Da
  • ChemSpider ID329943

More details:

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

1,1,1-Triethoxybutan [German] [ACD/IUPAC Name]
1,1,1-Triethoxybutane [ACD/IUPAC Name]
1,1,1-Triéthoxybutane [French] [ACD/IUPAC Name]
24964-76-9 [RN]
Butane, 1,1,1-triethoxy- [ACD/Index Name]
MFCD00059382 [MDL number]
Triethyl orthobutyrate
[24964-76-9] [RN]
ORTHO-N-BUTYRIC ACID TRIETHYL ESTER
triethoxybutane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS138785 [DBID]
AIDS-138785 [DBID]
NCI60_015955 [DBID]
NSC646223 [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: 198.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 67.7±17.3 °C
Index of Refraction: 1.418
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.43
ACD/KOC (pH 5.5): 447.34
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.43
ACD/KOC (pH 7.4): 447.34
Polar Surface Area: 28 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 212.7±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.353  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  42.35
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.087E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -3.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5691
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5405  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4668
   Biowin6 (MITI Non-Linear Model):   0.3396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4582
 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):  43.5 Pa (0.326 mm Hg)
  Log Koa (Koawin est  ): 7.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-008 
       Octanol/air (Koa) model:  7.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-006 
       Mackay model           :  5.52E-006 
       Octanol/air (Koa) model:  0.000577 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8572 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.01E-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 = 2.062 (BCF = 115.3)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      250.7  hours   (10.45 days)
    Half-Life from Model Lake :       2850  hours   (118.8 days)

 Removal In Wastewater Treatment:
    Total removal:              15.39  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.03  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.422           10.8         1000       
   Water     17.7            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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