ChemSpider 2D Image | Ethyl (heptyloxy)acetate | C11H22O3

Ethyl (heptyloxy)acetate

  • Molecular FormulaC11H22O3
  • Average mass202.291 Da
  • Monoisotopic mass202.156891 Da
  • ChemSpider ID69950

More details:

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

(Heptyloxy)acétate d'éthyle [French] [ACD/IUPAC Name]
223-519-6 [EINECS]
3938-81-6 [RN]
Acetic acid, 2-(heptyloxy)-, ethyl ester [ACD/Index Name]
Ethyl (heptyloxy)acetate [ACD/IUPAC Name]
ETHYL 2-(HEPTYLOXY)ACETATE
ETHYL N-HEPTYL-OXYACETATE
Ethyl-(heptyloxy)acetat [German] [ACD/IUPAC Name]
2-heptoxyacetic acid ethyl ester
EINECS 223-519-6
More...

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

D205PC85RP [DBID]
UNII:D205PC85RP [DBID]
UNII-D205PC85RP [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: 268.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 92.3±11.4 °C
Index of Refraction: 1.427
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 413.52
ACD/KOC (pH 5.5): 2597.10
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 413.52
ACD/KOC (pH 7.4): 2597.10
Polar Surface Area: 36 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 220.0±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0296  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  106.8
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-004  atm-m3/mole
   Group Method:   3.54E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.377E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -2.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5865
   Biowin2 (Non-Linear Model)     :   0.9328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1820  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0442  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8517
   Biowin6 (MITI Non-Linear Model):   0.9241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4817
 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):  3.85 Pa (0.0289 mm Hg)
  Log Koa (Koawin est  ): 5.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-007 
       Octanol/air (Koa) model:  6.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.81E-005 
       Mackay model           :  6.23E-005 
       Octanol/air (Koa) model:  5.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0118 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.52E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.8
      Log Koc:  1.670 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.274E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.299  days   
  Kb Half-Life at pH 7:      62.992  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.645 (BCF = 44.14)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.000106 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.307  hours
    Half-Life from Model Lake :      220.8  hours   (9.2 days)

 Removal In Wastewater Treatment:
    Total removal:              10.87  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.84  percent
    Total to Air:                4.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            12.8         1000       
   Water     21.8            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.401           3.24e+003    0          
     Persistence Time: 426 hr

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