ChemSpider 2D Image | MFCD00026412 | C12H16O2

MFCD00026412

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID91239

More details:






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

261-671-5 [EINECS]
4-(propan-2-yl)benzyl acetate
4-Isopropylbenzyl acetate [ACD/IUPAC Name]
4-Isopropylbenzyl-acetat [German] [ACD/IUPAC Name]
59230-57-8 [RN]
Acétate de 4-isopropylbenzyle [French] [ACD/IUPAC Name]
Acetic acid 4-isopropylbenzyl ester
Benzenemethanol, 4-(1-methylethyl)-, acetate [ACD/Index Name]
Cuminyl acetate
MFCD00026412
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1950785 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1408 (estimated with error: 47) NIST Spectra mainlib_109248
    • Retention Index (Normal Alkane):

      1401 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 59230578; 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
      1409 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 59230578; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of essential Oils for their Gas Chromatographic and Chromato-Mass-Spectral Identification. Acetates of Terpene Alcohols, Rastitelnye Resursy (Plant Resources), 35(1), 1999, 30-37, In original 30-37., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 59230578; 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
      1432 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C=>1.5C/min =>185C(1min) =>9C/min =>275C(2min); CAS no: 59230578; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Singh, G.; Marimuthu, P.; de Heluani, C.S.; Catalan, C.A.N., Antioxidant and biocidal activities of Carum nigrum (seed) essential oil, oleoresin, and their selected components, J. Agric. Food Chem., 54, 2006, 174-181.) NIST Spectra nist ri
      1952 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 59230578; 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
      1981 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 59230578; Active phase: Innowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M., Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora, in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg - Pushkin, 2003, 382-385.) 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: 253.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 98.8±17.1 °C
Index of Refraction: 1.498
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 343.90
ACD/KOC (pH 5.5): 2276.06
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 343.90
ACD/KOC (pH 7.4): 2276.06
Polar Surface Area: 26 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 192.3±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0158  (Modified Grain method)
    Subcooled liquid VP: 0.0168 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):  45.68
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-005  atm-m3/mole
   Group Method:   3.46E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.750E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -2.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8849
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8397  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4526
   Biowin6 (MITI Non-Linear Model):   0.5245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2988
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.24 Pa (0.0168 mm Hg)
  Log Koa (Koawin est  ): 6.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-006 
       Octanol/air (Koa) model:  7.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-005 
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  6.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6415 E-12 cm3/molecule-sec
      Half-Life =     1.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  660.4
      Log Koc:  2.820 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.047E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.824  days   
  Kb Half-Life at pH 7:     198.236  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.023 (BCF = 105.5)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        236  hours   (9.835 days)
    Half-Life from Model Lake :       2691  hours   (112.1 days)

 Removal In Wastewater Treatment:
    Total removal:              14.13  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.77  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.89            26.6         1000       
   Water     24              360          1000       
   Soil      73              720          1000       
   Sediment  1.15            3.24e+003    0          
     Persistence Time: 479 hr




                    

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