ChemSpider 2D Image | Ethyl safranate | C12H18O2

Ethyl safranate

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID105633

More details:

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

1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester [ACD/Index Name]
2,6,6-Triméthyl-1,3-cyclohexadiène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
252-335-9 [EINECS]
35044-59-8 [RN]
Ethyl 2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxylate [ACD/IUPAC Name]
Ethyl 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate
Ethyl safranate
Ethyl-2,6,6-trimethyl-1,3-cyclohexadien-1-carboxylat [German] [ACD/IUPAC Name]
1,3-CYCLOHEXADIENE-1-CARBOXYLIC ACID 2,6,6-TRIMETHYL-,ETHYL ESTER
35044-57-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1364 (estimated with error: 47) NIST Spectra mainlib_196685, replib_109694

    • Retention Index (Normal Alkane):

      1434 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 15 min; Start time: 8 min; CAS no: 35044598; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ferhat, M.A.; Tigrine-Kordjani, N.; Chemat, S.; Meklati, B.Y.; Chemat, F., Rapid Extraction of Volatile Compounds Using a New Simultaneous Microwave Distillation: Solvent Extraction Device, Chromatographia, 65, 2007, 217-222.) NIST Spectra nist ri
      1981 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 15 min; Start time: 8 min; CAS no: 35044598; Active phase: Carbowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ferhat, M.A.; Tigrine-Kordjani, N.; Chemat, S.; Meklati, B.Y.; Chemat, F., Rapid Extraction of Volatile Compounds Using a New Simultaneous Microwave Distillation: Solvent Extraction Device, Chromatographia, 65, 2007, 217-222.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 246.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 95.8±18.9 °C
Index of Refraction: 1.472
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 328.06
ACD/KOC (pH 5.5): 2200.50
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 328.06
ACD/KOC (pH 7.4): 2200.50
Polar Surface Area: 26 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 201.6±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.021  (Modified Grain method)
    Subcooled liquid VP: 0.0297 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):  10.94
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.907E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -1.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6453
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6287
   Biowin6 (MITI Non-Linear Model):   0.6372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1143
 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):  3.96 Pa (0.0297 mm Hg)
  Log Koa (Koawin est  ): 5.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E-007 
       Octanol/air (Koa) model:  2.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.74E-005 
       Mackay model           :  6.06E-005 
       Octanol/air (Koa) model:  1.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2811 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.361 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 4.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.4
      Log Koc:  2.457 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.574 (BCF = 374.9)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000464 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.181  hours
    Half-Life from Model Lake :      151.6  hours   (6.316 days)

 Removal In Wastewater Treatment:
    Total removal:              50.06  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    39.81  percent
    Total to Air:                9.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0276          0.375        1000       
   Water     9.97            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  4.21            8.1e+003     0          
     Persistence Time: 977 hr

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