ChemSpider 2D Image | 4,4,8-Trimethyltricyclo[6.3.1.0~2,5~]dodec-1-yl acetate | C17H28O2

4,4,8-Trimethyltricyclo[6.3.1.02,5]dodec-1-yl acetate

  • Molecular FormulaC17H28O2
  • Average mass264.403 Da
  • Monoisotopic mass264.208923 Da
  • ChemSpider ID55961

More details:






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

260-555-1 [EINECS]
4,4,8-Trimethyltricyclo[6.3.1.02,5]dodec-1-yl acetate [ACD/IUPAC Name]
4,4,8-Trimethyltricyclo[6.3.1.02,5]dodec-1-yl-acetat [German] [ACD/IUPAC Name]
57082-24-3 [RN]
Acétate de 4,4,8-triméthyltricyclo[6.3.1.02,5]dodéc-1-yle [French] [ACD/IUPAC Name]
Tricyclo[6.3.1.02,5]dodecan-1-ol, 4,4,8-trimethyl-, acetate [ACD/Index Name]
(1R-(1α,2α,5β,8β))-4,4,8-Trimethyltricyclo(6.3.1.02,5)dodecan-1-yl acetate
[1R-(1α,2α,5β,8β)]-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-1-yl acetate
3-06-00-00424 [Beilstein]
4,4,8-Trimethyltricyclo(6.3.1.02,5)dodecan-1-yl acetate, (1R-(1α,2α,5β,8β))-
More...

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

BRN 3138113 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1690 (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: 3 K/min; Start T: 60 C; End T: 240 C; End time: 30 min; CAS no: 57082243; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Marongiu, B.; Piras, A.; Pani, F.; Porcedda, S.; Ballero, M., Extraction, separation and isolation of essential oils from natural matrices by supercritical CO2, Flavour Fragr. J., 18, 2003, 505-509.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1705 (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: 4 K/min; Start T: 60 C; End T: 275 C; CAS no: 57082243; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ghannadi, A.; Aghazari, F.; Mehrabani, M.; Mohagheghzadeh, A.; Mehregan, I., Quantity and composition of the SDE prepared essential oil of Nepeta macrosiphon Boiss, Iran. J. Pharm. Res., 2, 2003, 103-105.) NIST Spectra nist ri
      1700 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 110C(2min) => 3C/min=> 130C => 8.5C => 290C; CAS no: 57082243; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lima, S.R.M.; Veiga, V.F., Jr.; Christo, H.B.; Pinto, A.C.; Fernandes, P.D., In vivo and in vitro studies on the anticancer activity of Copaifera multijuga Hayne and its fractions, Phytother. Res., 17, 2003, 1048-1053.) NIST Spectra nist ri
    • Retention Index (Linear):

      1720 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 260 C; End time: 5 min; Start time: 3 min; CAS no: 57082243; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob T.; Berramdane T.; Chelghoum C., Analysis of essential oil from the needles of Pinus pinaster growing in Algeria, Chem. Nat. Compd. (Engl. Transl.), 41(5), 2005, 545-548.) NIST Spectra nist ri
      1704 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=>6C/min=>100C=>4C/min=>280C; CAS no: 57082243; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 923, 2001, 127-136.) 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: 295.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 139.2±6.0 °C
Index of Refraction: 1.505
Molar Refractivity: 76.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6412.87
ACD/KOC (pH 5.5): 18479.05
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6412.87
ACD/KOC (pH 7.4): 18479.05
Polar Surface Area: 26 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 36.2±5.0 dyne/cm
Molar Volume: 258.0±5.0 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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000361  (Modified Grain method)
    Subcooled liquid VP: 0.00145 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):  0.4762
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-004  atm-m3/mole
   Group Method:   4.77E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.637E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -1.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2441
   Biowin2 (Non-Linear Model)     :   0.1375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1187  (months      )
   Biowin4 (Primary Survey Model) :   3.2349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6367
   Biowin6 (MITI Non-Linear Model):   0.5025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0742
 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):  0.193 Pa (0.00145 mm Hg)
  Log Koa (Koawin est  ): 6.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  1.9E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00056 
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.000152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4396 E-12 cm3/molecule-sec
      Half-Life =     0.935 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9442
      Log Koc:  3.975 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.381E-002  L/mol-sec
  Kb Half-Life at pH 8:     237.292  days   
  Kb Half-Life at pH 7:       6.497  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.462 (BCF = 2895)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      21.62  hours
    Half-Life from Model Lake :      372.2  hours   (15.51 days)

 Removal In Wastewater Treatment:
    Total removal:              86.94  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    86.01  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.363           22.4         1000       
   Water     5.63            1.44e+003    1000       
   Soil      54.3            2.88e+003    1000       
   Sediment  39.7            1.3e+004     0          
     Persistence Time: 2.55e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement