ChemSpider 2D Image | nopyl acetate | C13H20O2

nopyl acetate

  • Molecular FormulaC13H20O2
  • Average mass208.297 Da
  • Monoisotopic mass208.146332 Da
  • ChemSpider ID91804

More details:






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

128-51-8 [RN]
2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethyl acetate [ACD/IUPAC Name]
2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethyl-acetat [German] [ACD/IUPAC Name]
204-891-9 [EINECS]
6,6-Dimethyl-2-norpinene-2-ethanol Acetate
6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-ethyl Acetate
Acétate de 2-(6,6-diméthylbicyclo[3.1.1]hept-2-én-2-yl)éthyle [French] [ACD/IUPAC Name]
Bicyclo[3.1.1]hept-2-ene-2-ethanol, 6,6-dimethyl-, acetate [ACD/Index Name]
nopyl acetate
NOPYL ACETATE, (-)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-14380 [DBID]
F361JE87ST [DBID]
NSC 1286 [DBID]
NSC1286 [DBID]
NSC404963 [DBID]
OTX3UCY28V [DBID]
W516309_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1413 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 128518; 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 mainlib_149846, replib_285450, nist ri
      1413.1 (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: 128518; 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):

      1400 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 4 0C/min -> 180 0C ^ 20 0C/min -> 220 0C (1 min); CAS no: 128518; Active phase: CB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kannaste, A.; Vongvanich, N.; Borg-Karlson, A.-K., Infestation by a Nalepella species induces emissions of alpha- and beta-farnesenes, (-)-linalool and aromatic compounds in Norway spruce clones of different susceptibility to the large pine weevil, Anthropod-Plant Interactions, 2, 2008, 31-41.) NIST Spectra nist ri
      1412 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 128518; 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
      1777 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 128518; 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: 1.0±0.1 g/cm3
Boiling Point: 268.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 100.7±19.9 °C
Index of Refraction: 1.482
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 752.95
ACD/KOC (pH 5.5): 3988.33
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 752.95
ACD/KOC (pH 7.4): 3988.33
Polar Surface Area: 26 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 209.0±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00892  (Modified Grain method)
    Subcooled liquid VP: 0.0166 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):  8.429
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.900E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -1.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6386
   Biowin2 (Non-Linear Model)     :   0.9174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6744
   Biowin6 (MITI Non-Linear Model):   0.6265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2523
 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):  2.21 Pa (0.0166 mm Hg)
  Log Koa (Koawin est  ): 5.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  1.99E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-005 
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  1.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.6408 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.371 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1108
      Log Koc:  3.045 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.208E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.387  days   
  Kb Half-Life at pH 7:       1.818  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.611 (BCF = 408.5)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000602 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.876  hours
    Half-Life from Model Lake :      152.4  hours   (6.35 days)

 Removal In Wastewater Treatment:
    Total removal:              53.75  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    41.88  percent
    Total to Air:               11.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0388          0.519        1000       
   Water     9.61            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  4.56            8.1e+003     0          
     Persistence Time: 974 hr




                    

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