ChemSpider 2D Image | myrtenyl acetate | C12H18O2

myrtenyl acetate

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID9610354

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-Myrtenyl acetate
[(1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl acetate [ACD/IUPAC Name]
[(1S,5R)-6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl-acetat [German] [ACD/IUPAC Name]
1079-01-2 [RN]
214-088-5 [EINECS]
Acétate de [(1S,5R)-6,6-diméthylbicyclo[3.1.1]hept-2-én-2-yl]méthyle [French] [ACD/IUPAC Name]
Bicyclo(3.1.1)hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (1S,5R)-
Bicyclo[3.1.1]hept-2-ene-2-methanol, 6,6-dimethyl-, acetate, (1S,5R)- [ACD/Index Name]
myrtenyl acetate
(1S)-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TI50YAB469 [DBID]
UNII:TI50YAB469 [DBID]
UNII-TI50YAB469 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 243.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 97.8±0.0 °C
Index of Refraction: 1.483
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 455.30
ACD/KOC (pH 5.5): 2782.34
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 455.30
ACD/KOC (pH 7.4): 2782.34
Polar Surface Area: 26 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 192.5±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0277  (Modified Grain method)
    Subcooled liquid VP: 0.0407 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):  26.12
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.711E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -1.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.542
      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)    :   0.6667
   Biowin6 (MITI Non-Linear Model):   0.6208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2263
 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):  5.43 Pa (0.0407 mm Hg)
  Log Koa (Koawin est  ): 5.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E-007 
       Octanol/air (Koa) model:  8.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-005 
       Mackay model           :  4.42E-005 
       Octanol/air (Koa) model:  6.84E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1482 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.393 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): 3.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  600.7
      Log Koc:  2.779 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.233 (BCF = 171)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.000453 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.224  hours
    Half-Life from Model Lake :        152  hours   (6.335 days)

 Removal In Wastewater Treatment:
    Total removal:              33.90  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    20.44  percent
    Total to Air:               13.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0423          0.52         1000       
   Water     10.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.64            8.1e+003     0          
     Persistence Time: 910 hr

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