ChemSpider 2D Image | (1E,3S)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-yl acetate | C16H26O2

(1E,3S)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-yl acetate

  • Molecular FormulaC16H26O2
  • Average mass250.376 Da
  • Monoisotopic mass250.193283 Da
  • ChemSpider ID4953144
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(1E,3S)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-yl acetate [ACD/IUPAC Name]
(1E,3S)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1-penten-3-yl-acetat [German] [ACD/IUPAC Name]
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, acetate, (1E,3S)- [ACD/Index Name]
Acétate de (1E,3S)-1-(2,6,6-triméthyl-1-cyclohexén-1-yl)-1-pentén-3-yle [French] [ACD/IUPAC Name]
(1E,3S)-1-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)PENT-1-EN-3-YL ACETATE
137085-37-1 [RN]
1-Penten-3-ol, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, acetate [ACD/Index Name]
1-PENTEN-3-OL,1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-,ACETATE
Methyl β-ionyl acetate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 323.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 102.9±17.6 °C
Index of Refraction: 1.507
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4213.49
ACD/KOC (pH 5.5): 13680.84
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4213.49
ACD/KOC (pH 7.4): 13680.84
Polar Surface Area: 26 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 259.9±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000559  (Modified Grain method)
    Subcooled liquid VP: 0.00149 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):  0.1336
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.378E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -0.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.097
      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)    :   0.4510
   Biowin6 (MITI Non-Linear Model):   0.3398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3711
 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):  0.199 Pa (0.00149 mm Hg)
  Log Koa (Koawin est  ): 7.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  3.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000545 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.000245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.6216 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.563 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.670013 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   Fraction sorbed to airborne particulates (phi): 0.000876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2851
      Log Koc:  3.455 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.069E-002  L/mol-sec
  Kb Half-Life at pH 8:     261.386  days   
  Kb Half-Life at pH 7:       7.156  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.030 (BCF = 1.071e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.0027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.958  hours
    Half-Life from Model Lake :        154  hours   (6.418 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    90.72  percent
    Total to Air:                1.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00175         0.0626       1000       
   Water     3.21            900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  56.6            8.1e+003     0          
     Persistence Time: 2.15e+003 hr




                    

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