ChemSpider 2D Image | Ethyl 2-(1-hydroxyethyl)heptanoate | C11H22O3

Ethyl 2-(1-hydroxyethyl)heptanoate

  • Molecular FormulaC11H22O3
  • Average mass202.291 Da
  • Monoisotopic mass202.156891 Da
  • ChemSpider ID218473

More details:






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

2-(1-Hydroxyéthyl)heptanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-(1-hydroxyethyl)heptanoate [ACD/IUPAC Name]
Ethyl-2-(1-hydroxyethyl)heptanoat [German] [ACD/IUPAC Name]
Heptanoic acid, 2-(1-hydroxyethyl)-, ethyl ester [ACD/Index Name]
1729-68-6 [RN]
20760-45-6 [RN]

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

NSC67906 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 289.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.3±6.0 kJ/mol
Flash Point: 111.8±12.6 °C
Index of Refraction: 1.444
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.11
ACD/KOC (pH 5.5): 691.56
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.11
ACD/KOC (pH 7.4): 691.56
Polar Surface Area: 47 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 211.9±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000931  (Modified Grain method)
    Subcooled liquid VP: 0.000998 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):  694.9
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1062.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-008  atm-m3/mole
   Group Method:   5.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.566E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -5.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0926
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3506  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1834  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7622
   Biowin6 (MITI Non-Linear Model):   0.8949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3825
 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):  0.133 Pa (0.000998 mm Hg)
  Log Koa (Koawin est  ): 8.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  4.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000814 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.00379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7858 E-12 cm3/molecule-sec
      Half-Life =     0.637 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.91
      Log Koc:  1.320 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.474E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.897  years  
  Kb Half-Life at pH 7:     148.968  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.371 (BCF = 23.52)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.592E+004  hours   (663.5 days)
    Half-Life from Model Lake : 1.738E+005  hours   (7243 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.879           15.3         1000       
   Water     23              208          1000       
   Soil      75.9            416          1000       
   Sediment  0.179           1.87e+003    0          
     Persistence Time: 364 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form