ChemSpider 2D Image | 1,1,1-Triethoxypentane | C11H24O3

1,1,1-Triethoxypentane

  • Molecular FormulaC11H24O3
  • Average mass204.307 Da
  • Monoisotopic mass204.172546 Da
  • ChemSpider ID63381

More details:

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

1,1,1-Triethoxypentan [German] [ACD/IUPAC Name]
1,1,1-Triethoxypentane [ACD/IUPAC Name]
1,1,1-Triéthoxypentane [French] [ACD/IUPAC Name]
213-047-9 [EINECS]
919-29-9 [RN]
Pentane, 1,1,1-triethoxy- [ACD/Index Name]
[919-29-9] [RN]
4-(2-(7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-ylamino)ethyl)phenol
MFCD00059383
ortho-n-Valeric Acid Triethyl Es
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 219.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 77.0±17.3 °C
Index of Refraction: 1.422
Molar Refractivity: 58.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.01
ACD/KOC (pH 5.5): 865.00
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.01
ACD/KOC (pH 7.4): 865.00
Polar Surface Area: 28 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 229.2±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.139  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.68
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.732E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -3.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4673
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8079  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4745
   Biowin6 (MITI Non-Linear Model):   0.3452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7500
 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):  17.5 Pa (0.131 mm Hg)
  Log Koa (Koawin est  ): 7.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-007 
       Octanol/air (Koa) model:  1.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-006 
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  0.00134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2702 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-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 = 2.440 (BCF = 275.5)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      196.1  hours   (8.17 days)
    Half-Life from Model Lake :       2259  hours   (94.12 days)

 Removal In Wastewater Treatment:
    Total removal:              33.98  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.47  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       0.886           10.2         1000       
   Water     23.3            360          1000       
   Soil      72.3            720          1000       
   Sediment  3.53            3.24e+003    0          
     Persistence Time: 481 hr

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