ChemSpider 2D Image | J4E1ZM1C11 | C12H24O2

J4E1ZM1C11

  • Molecular FormulaC12H24O2
  • Average mass200.318 Da
  • Monoisotopic mass200.177628 Da
  • ChemSpider ID73085

More details:






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

229-403-1 [EINECS]
6513-03-7 [RN]
J4E1ZM1C11
Nonanoate de propyle [French] [ACD/IUPAC Name]
Nonanoic acid, propyl ester [ACD/Index Name]
N-PROPYL PELARGONATE
Propyl nonanoate [ACD/IUPAC Name]
Propyl-nonanoat [German] [ACD/IUPAC Name]
07/03/6513
EINECS 229-403-1
More...

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

AI3-33592 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1381 (estimated with error: 47) NIST Spectra mainlib_109453
      1373 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 200 C; CAS no: 6513037; Active phase: OV-101; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Horna, A.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. IV. Separation of homologous series of certain halogenopropyl esters of aliphatic carboxylic acids on OV-101, J. Chromatogr., 281, 1983, 299-303.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1377 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6513037; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1372 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 6513037; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1598 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 6513037; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1376 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6513037; Active phase: SE-30; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri
      1631 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 6513037; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: 241.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 99.0±8.3 °C
Index of Refraction: 1.430
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2431.71
ACD/KOC (pH 5.5): 9230.63
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2431.71
ACD/KOC (pH 7.4): 9230.63
Polar Surface Area: 26 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 230.1±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0348  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -50 deg C
    BP  (exp database):  245.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.517
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-003  atm-m3/mole
   Group Method:   2.50E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.608E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -1.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9348
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1950  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0567  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9055
   Biowin6 (MITI Non-Linear Model):   0.9566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7650
 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):  4.49 Pa (0.0337 mm Hg)
  Log Koa (Koawin est  ): 5.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-007 
       Octanol/air (Koa) model:  1.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.41E-005 
       Mackay model           :  5.34E-005 
       Octanol/air (Koa) model:  1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8917 E-12 cm3/molecule-sec
      Half-Life =     0.899 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  860.1
      Log Koc:  2.935 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.417E-002  L/mol-sec
  Kb Half-Life at pH 8:     331.881  days   
  Kb Half-Life at pH 7:       9.086  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.991 (BCF = 97.86)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.0025 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.776  hours
    Half-Life from Model Lake :        138  hours   (5.752 days)

 Removal In Wastewater Treatment:
    Total removal:              79.04  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    61.13  percent
    Total to Air:               17.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.46            21.6         1000       
   Water     13.7            360          1000       
   Soil      73.9            720          1000       
   Sediment  9.94            3.24e+003    0          
     Persistence Time: 461 hr




                    

Click to predict properties on the Chemicalize site






Advertisement