ChemSpider 2D Image | 3800 | C10H20O2

3800

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID55713

More details:






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

16493-80-4 [RN]
240-560-5 [EINECS]
3800
4-Ethylcaprylic acid
4-Ethyloctanoic acid [ACD/IUPAC Name]
4-Ethyloctansäure [German] [ACD/IUPAC Name]
Acide 4-éthyloctanoïque [French] [ACD/IUPAC Name]
MFCD00506494 [MDL number]
Octanoic acid, 4-ethyl- [ACD/Index Name]
QV2Y4&2 [WLN]
More...

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

F9ESD8LYSQ [DBID]
UNII:F9ESD8LYSQ [DBID]
W380008_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2190 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>60C(2min) =>6C/min => 180C =>15C/min => 230C(10min); CAS no: 16493804; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A., A selective and sensitive approach to characterize odour-active and volatile constituents in small-scale human milk samples, Flavour Fragr. J., 22, 2007, 465-473.) NIST Spectra nist ri
    • Retention Index (Linear):

      2206 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>60C (2min) =>6C/min =>180C => 10C/min => 240C(5min); CAS no: 16493804; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Munk, S.; Johansen, C.; Stahnke, L.H.; Adler-Nissen, J., Microbial survival and odor in laundry, Journal of Surfactants and Detergents, 4(4), 2001, 385-394.) NIST Spectra nist ri
      2169 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>60C (2min) =>6C/min =>180C =>10C/min =>240C (5min); CAS no: 16493804; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Munk, S.; Munch, P.; Stahnke, L.; Adler-Nissen., J.; Schieberle, P., Primary odorants of laundry soiled with sweat/sebum: influence of lipase on the odor profile, Journal of Surfactants and Detergents, 3(4), 2000, 505-515.) 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: 271.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.1±6.0 kJ/mol
Flash Point: 142.3±6.9 °C
Index of Refraction: 1.442
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 38.63
ACD/KOC (pH 5.5): 284.03
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.57
Polar Surface Area: 37 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 188.6±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0048  (Modified Grain method)
    Subcooled liquid VP: 0.00997 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  64.05
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.51 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-006  atm-m3/mole
   Group Method:   5.60E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.699E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -3.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8467
   Biowin2 (Non-Linear Model)     :   0.9548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4814  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2538  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6274
   Biowin6 (MITI Non-Linear Model):   0.7691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5361
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.33 Pa (0.00997 mm Hg)
  Log Koa (Koawin est  ): 7.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-006 
       Octanol/air (Koa) model:  9.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.15E-005 
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  0.000792 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8630 E-12 cm3/molecule-sec
      Half-Life =     0.902 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.19
      Log Koc:  1.904 

 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: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      138.6  hours   (5.773 days)
    Half-Life from Model Lake :       1622  hours   (67.57 days)

 Removal In Wastewater Treatment:
    Total removal:              27.59  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.07  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.69            21.6         1000       
   Water     26.2            208          1000       
   Soil      69.2            416          1000       
   Sediment  1.89            1.87e+003    0          
     Persistence Time: 292 hr




                    

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