ChemSpider 2D Image | 3408 | C13H22O3

3408

  • Molecular FormulaC13H22O3
  • Average mass226.312 Da
  • Monoisotopic mass226.156891 Da
  • ChemSpider ID92919

More details:






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

(3-Oxo-2-pentylcyclopentyl)acétate de méthyle [French] [ACD/IUPAC Name]
(3-Oxo-2-pentylcyclopentyl)acetic acid methyl ester
246-495-9 [EINECS]
24851-98-7 [RN]
3408
Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester [ACD/Index Name]
GY2453800
Methyl (2-amyl-3-oxocyclopentyl)acetate
Methyl (3-oxo-2-pentylcyclopentyl)acetate [ACD/IUPAC Name]
METHYL DIHYDROJASMONATE, CIS-(-)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

09QT06BTKM [DBID]
6F0IU8Y5DL [DBID]
EU-0083698 [DBID]
KBio2_002063 [DBID]
KBio2_004631 [DBID]
KBio2_007199 [DBID]
KBio3_002748 [DBID]
KBioGR_002236 [DBID]
KBioSS_002063 [DBID]
SDCCGMLS-0066789.P001 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1657 (estimated with error: 89) NIST Spectra mainlib_107020
    • Retention Index (Normal Alkane):

      2265 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min)=>40C/min=>60C(2min)=>6C/min=>180C=>10C/min=230C(10min); CAS no: 24851987; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buettner, A.; Mestres, M., Investigation of the retronasal perception of strawberry aroma aftersmell depending on matrix composition, J. Agric. Food Chem., 53, 2005, 1661-1669.) NIST Spectra nist ri
      2276 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 210 C; End time: 5 min; Start time: 5 min; CAS no: 24851987; Active phase: HP-Innowax; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Wijaya, C.H.; Ulrich, D.; Lestari, R.; Schippel, K.; Ebert, G., Identification of potent odorants in different cultivars of snake fruit [Salacca zalacca (Gaert.) Voss] using gas chromatography-olfactometry, J. Agric. Food Chem., 53, 2005, 1637-1641.) NIST Spectra nist ri
      2229 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 24851987; 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
      2274 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 240 C; Start time: 5 min; CAS no: 24851987; Active phase: FFAP; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ducruet, V.; Fournier, N.; Saillard, P.; Feigenbaum, A.; Guichard, E., Influence of packaging on the aroma stability of strawberry syrup during shelf life, J. Agric. Food Chem., 49, 2001, 2290-2297.) NIST Spectra nist ri
    • Retention Index (Linear):

      1648 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 7 K/min; Start T: 50 C; End T: 325 C; End time: 10 min; CAS no: 24851987; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Mondello, L.; Costa, R., A new generation of GC capillary columns: SLB-5ms, The Reporter (Europe), 20(March), 2006, 17-19.) NIST Spectra nist ri
      1649 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 7 K/min; Start T: 50 C; End T: 325 C; End time: 10 min; CAS no: 24851987; Active phase: SLB-5ms; Data type: Linear RI; Authors: Mondello, L.; Costa, R., A new generation of GC capillary columns: SLB-5ms, The Reporter (Europe), 20(March), 2006, 17-19.) NIST Spectra nist ri
      1650 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 7 K/min; Start T: 50 C; End T: 325 C; End time: 10 min; CAS no: 24851987; Active phase: SLB-5ms; Data type: Linear RI; Authors: Mondello, L.; Costa, R., A new generation of GC capillary columns: SLB-5ms, The Reporter (Europe), 20(March), 2006, 17-19.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 307.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 130.8±20.4 °C
Index of Refraction: 1.453
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 90.07
ACD/KOC (pH 5.5): 872.38
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 90.07
ACD/KOC (pH 7.4): 872.38
Polar Surface Area: 43 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 229.9±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00119  (Modified Grain method)
    MP  (exp database):  -10 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  91.72
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-007  atm-m3/mole
   Group Method:   5.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.864E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -4.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9292
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1151  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9970  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8126
   Biowin6 (MITI Non-Linear Model):   0.8419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1080
 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):  0.159 Pa (0.00119 mm Hg)
  Log Koa (Koawin est  ): 7.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-005 
       Octanol/air (Koa) model:  1.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000682 
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.000913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3499 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.3
      Log Koc:  2.153 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.591 (BCF = 38.97)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.684E+004  hours   (701.8 days)
    Half-Life from Model Lake : 1.839E+005  hours   (7661 days)

 Removal In Wastewater Treatment:
    Total removal:               5.53  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.483           12           1000       
   Water     20.8            360          1000       
   Soil      78.4            720          1000       
   Sediment  0.335           3.24e+003    0          
     Persistence Time: 592 hr




                    

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