ChemSpider 2D Image | Methyl 9-hydroxynonanoate | C10H20O3

Methyl 9-hydroxynonanoate

  • Molecular FormulaC10H20O3
  • Average mass188.264 Da
  • Monoisotopic mass188.141251 Da
  • ChemSpider ID258563

More details:






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

9-Hydroxynonanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 9-hydroxynonanoate [ACD/IUPAC Name]
Methyl-9-hydroxynonanoat [German] [ACD/IUPAC Name]
Nonanoic acid, 9-hydroxy-, methyl ester [ACD/Index Name]
34957-73-8 [RN]
8-methoxycarbonyl octanol
8-Methoxycarbonyloctanol
9-Hydroxy-n-nonanoic acid methyl ester
9-Hydroxynonanoic acid methyl ester
9-HYDROXYPELARGONIC ACID METHYL ESTER
More...

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

CCRIS 4693 [DBID]
NSC159261 [DBID]
  • Miscellaneous
    • Appearance:

      Light-yellow Liquid Novochemy [NC-44532]
    • Safety:

      20/21/22 Novochemy [NC-44532]
      20/21/36/37/39 Novochemy [NC-44532]
      GHS07; GHS09 Novochemy [NC-44532]
      H332; H403 Novochemy [NC-44532]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-44532]
      R52/147 Novochemy [NC-44532]
      Warning Novochemy [NC-44532]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 258.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.6±6.0 kJ/mol
Flash Point: 97.5±15.4 °C
Index of Refraction: 1.444
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.28
ACD/KOC (pH 5.5): 390.32
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.28
ACD/KOC (pH 7.4): 390.32
Polar Surface Area: 47 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 194.6±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000422  (Modified Grain method)
    Subcooled liquid VP: 0.00058 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):  1610
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1212.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-008  atm-m3/mole
   Group Method:   1.51E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.493E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -5.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9908
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0833  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9345  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0527
   Biowin6 (MITI Non-Linear Model):   0.9819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2690
 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):  0.0773 Pa (0.00058 mm Hg)
  Log Koa (Koawin est  ): 8.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E-005 
       Octanol/air (Koa) model:  2.88E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.00309 
       Octanol/air (Koa) model:  0.0023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2129 E-12 cm3/molecule-sec
      Half-Life =     0.810 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.11
      Log Koc:  1.149 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.106 (BCF = 12.78)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  5.32E+004  hours   (2217 days)
    Half-Life from Model Lake : 5.805E+005  hours   (2.419E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.235           19.4         1000       
   Water     20.8            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 678 hr




                    

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