ChemSpider 2D Image | MFCD00667567 | C9H18O3

MFCD00667567

  • Molecular FormulaC9H18O3
  • Average mass174.237 Da
  • Monoisotopic mass174.125595 Da
  • ChemSpider ID2750031

More details:

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

6149-48-0 [RN]
7-Hydroxyheptanoate d'éthyle [French] [ACD/IUPAC Name]
7-HYDROXY-HEPTANOIC ACID ETHYL ESTER
Ethyl 7-hydroxyheptanoate [ACD/IUPAC Name]
ethyl ester of 7-hydroxyheptanoic acid
Ethyl-7-hydroxyheptanoat [German] [ACD/IUPAC Name]
Heptanoic acid, 7-hydroxy-, ethyl ester [ACD/Index Name]
MFCD00667567
7-hydroxyHeptanoic acid ethyl ester
ethyl-7-hydroxyheptanoate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 239.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±6.0 kJ/mol
    Flash Point: 90.1±15.4 °C
    Index of Refraction: 1.441
    Molar Refractivity: 47.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.20
    ACD/KOC (pH 5.5): 170.48
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.20
    ACD/KOC (pH 7.4): 170.48
    Polar Surface Area: 47 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 34.5±3.0 dyne/cm
    Molar Volume: 178.1±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00148  (Modified Grain method)
    Subcooled liquid VP: 0.00164 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):  4950
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3863.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-008  atm-m3/mole
   Group Method:   1.02E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.855E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -5.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9975
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1143  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9548  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0450
   Biowin6 (MITI Non-Linear Model):   0.9815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2431
 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):  0.219 Pa (0.00164 mm Hg)
  Log Koa (Koawin est  ): 7.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  1.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000495 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.000968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8309 E-12 cm3/molecule-sec
      Half-Life =     0.904 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000796 (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]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.728 (BCF = 5.349)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.577E+004  hours   (3157 days)
    Half-Life from Model Lake : 8.267E+005  hours   (3.445E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.181           21.7         1000       
   Water     25.4            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.0772          3.24e+003    0          
     Persistence Time: 652 hr

    Click to predict properties on the Chemicalize site


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