ChemSpider 2D Image | (6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl 3-methylbutanoate | C15H24O2

(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl 3-methylbutanoate

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID4478176

More details:






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

(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl 3-methylbutanoate [ACD/IUPAC Name]
(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (6,6-diméthylbicyclo[3.1.1]hept-2-én-2-yl)méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl ester [ACD/Index Name]
(-)-Myrtenyl isovalerate
{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl 3-methylbutanoate
Myrtenyl isovalerate

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 292.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 97.0±19.9 °C
Index of Refraction: 1.480
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2136.70
ACD/KOC (pH 5.5): 8414.49
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2136.70
ACD/KOC (pH 7.4): 8414.49
Polar Surface Area: 26 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 242.4±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00214  (Modified Grain method)
    Subcooled liquid VP: 0.00504 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):  1.001
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.649E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -1.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6253
   Biowin2 (Non-Linear Model)     :   0.8817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5407
   Biowin6 (MITI Non-Linear Model):   0.4078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0069
 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):  0.672 Pa (0.00504 mm Hg)
  Log Koa (Koawin est  ): 6.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-006 
       Octanol/air (Koa) model:  9.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000161 
       Mackay model           :  0.000357 
       Octanol/air (Koa) model:  7.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.1830 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.348 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): 0.000259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3310
      Log Koc:  3.520 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.834E-002  L/mol-sec
  Kb Half-Life at pH 8:     165.952  days   
  Kb Half-Life at pH 7:       4.544  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.311 (BCF = 2046)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.00106 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.418  hours
    Half-Life from Model Lake :      155.3  hours   (6.47 days)

 Removal In Wastewater Treatment:
    Total removal:              84.87  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    79.73  percent
    Total to Air:                4.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0292          0.517        1000       
   Water     6.74            900          1000       
   Soil      69.1            1.8e+003     1000       
   Sediment  24.1            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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