ChemSpider 2D Image | UNII:5232EN3X2F | C12H16O2

UNII:5232EN3X2F

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID99320

More details:






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

226-501-6 [EINECS]
3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoinden-6-yl acetate
4,7-Methano-1H-inden-6-ol, 3a,4,5,6,7,7a-hexahydro-, acetate [ACD/Index Name]
5413-60-5 [RN]
Acétate de tricyclo[5.2.1.02,6]déc-3-én-8-yle [French] [ACD/IUPAC Name]
Tricyclo[5.2.1.02,6]dec-3-en-8-yl acetate [ACD/IUPAC Name]
Tricyclo[5.2.1.02,6]dec-3-en-8-yl-acetat [German] [ACD/IUPAC Name]
UNII:5232EN3X2F
[5413-60-5]
3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-ol acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-20146 [DBID]
BRN 1949487 [DBID]
NSC 6598 [DBID]
NSC6598 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1190 (estimated with error: 174) NIST Spectra mainlib_285177
      1407 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 5413605; Active phase: SE-30; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D., Temperature Dependence of the Retention Index for Perfumery Compounds on a Se-30 Glass Capillary Column. II. The Hyperbolic Equation, J. Chromatogr., 848, 1999, 215-227.) NIST Spectra nist ri
      1406.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 5413605; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1406 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5413605; 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
      1881 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 5413605; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 258.4±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 101.8±14.6 °C
Index of Refraction: 1.536
Molar Refractivity: 53.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 76.98
ACD/KOC (pH 5.5): 779.59
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 76.98
ACD/KOC (pH 7.4): 779.59
Polar Surface Area: 26 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 38.8±5.0 dyne/cm
Molar Volume: 170.3±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0213  (Modified Grain method)
    Subcooled liquid VP: 0.026 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):  177.4
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.037E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -2.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8302
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9145  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7993  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6181
   Biowin6 (MITI Non-Linear Model):   0.3918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6185
 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):  3.47 Pa (0.026 mm Hg)
  Log Koa (Koawin est  ): 5.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-007 
       Octanol/air (Koa) model:  2.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.13E-005 
       Mackay model           :  6.92E-005 
       Octanol/air (Koa) model:  2.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.3043 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.907 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 5.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  805
      Log Koc:  2.906 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.492 (BCF = 31.06)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000169 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.219  hours
    Half-Life from Model Lake :      184.1  hours   (7.671 days)

 Removal In Wastewater Treatment:
    Total removal:              11.82  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.28  percent
    Total to Air:                7.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.166           1.01         1000       
   Water     22.2            360          1000       
   Soil      77.4            720          1000       
   Sediment  0.282           3.24e+003    0          
     Persistence Time: 392 hr




                    

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