ChemSpider 2D Image | .ALPHA.-ISOMETHYLIONYL ACETATE, (2R)-(-)- | C16H26O2

α-ISOMETHYLIONYL ACETATE, (2R)-(-)-

  • Molecular FormulaC16H26O2
  • Average mass250.376 Da
  • Monoisotopic mass250.193283 Da
  • ChemSpider ID4942023
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-yl acetate [ACD/IUPAC Name]
(3E)-3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-yl-acetat [German] [ACD/IUPAC Name]
3-Buten-2-ol, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate [ACD/Index Name]
3-Buten-2-ol, 3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, acetate, (3E)- [ACD/Index Name]
Acétate de (3E)-3-méthyl-4-(2,6,6-triméthyl-2-cyclohexén-1-yl)-3-butén-2-yle [French] [ACD/IUPAC Name]
α-ISOMETHYLIONYL ACETATE, (2R)-(-)-
α-ISOMETHYLIONYL ACETATE, (2R)-(+)-
α-ISOMETHYLIONYL ACETATE, (2S)-(-)-
α-ISOMETHYLIONYL ACETATE, (2S)-(+)-
(3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

14JNU3X58I [DBID]
53VC4S6U3E [DBID]
DCQ72BKA81 [DBID]
PGA8OD05MF [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 310.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 94.0±23.2 °C
Index of Refraction: 1.501
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2679.51
ACD/KOC (pH 5.5): 9894.58
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2679.51
ACD/KOC (pH 7.4): 9894.58
Polar Surface Area: 26 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 261.7±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0012  (Modified Grain method)
    Subcooled liquid VP: 0.00216 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):  0.1544
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.560E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -0.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6186
   Biowin2 (Non-Linear Model)     :   0.8593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3947
   Biowin6 (MITI Non-Linear Model):   0.1915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3172
 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):  0.288 Pa (0.00216 mm Hg)
  Log Koa (Koawin est  ): 6.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  2.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000376 
       Mackay model           :  0.000833 
       Octanol/air (Koa) model:  0.000171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.6681 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000604 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4946
      Log Koc:  3.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.020E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.937  days   
  Kb Half-Life at pH 7:       2.435  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.973 (BCF = 9405)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.00331 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.895  hours
    Half-Life from Model Lake :      153.3  hours   (6.389 days)

 Removal In Wastewater Treatment:
    Total removal:              92.80  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    90.02  percent
    Total to Air:                2.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00774         0.261        1000       
   Water     3.39            900          1000       
   Soil      41.9            1.8e+003     1000       
   Sediment  54.7            8.1e+003     0          
     Persistence Time: 2.06e+003 hr




                    

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