ChemSpider 2D Image | (5E)-4,4-Dimethyl-6-(2,2,3-trimethyl-3-cyclopenten-1-yl)-5-hexen-3-yl acetate | C18H30O2

(5E)-4,4-Dimethyl-6-(2,2,3-trimethyl-3-cyclopenten-1-yl)-5-hexen-3-yl acetate

  • Molecular FormulaC18H30O2
  • Average mass278.430 Da
  • Monoisotopic mass278.224579 Da
  • ChemSpider ID4645761

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-4,4-Dimethyl-6-(2,2,3-trimethyl-3-cyclopenten-1-yl)-5-hexen-3-yl acetate [ACD/IUPAC Name]
(5E)-4,4-Dimethyl-6-(2,2,3-trimethyl-3-cyclopenten-1-yl)-5-hexen-3-yl-acetat [German] [ACD/IUPAC Name]
5-Hexen-3-ol, 4,4-dimethyl-6-(2,2,3-trimethyl-3-cyclopenten-1-yl)-, acetate, (5E)- [ACD/Index Name]
Acétate de (5E)-4,4-diméthyl-6-(2,2,3-triméthyl-3-cyclopentén-1-yl)-5-hexén-3-yle [French] [ACD/IUPAC Name]
(E)-4,4-dimethyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-en-3-yl acetate
[(E)-4,4-dimethyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-en-3-yl] acetate
864871-16-9 [RN]
MFCD06661473

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 337.8±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.1±3.0 kJ/mol
    Flash Point: 92.0±20.4 °C
    Index of Refraction: 1.501
    Molar Refractivity: 86.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.11
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6890.60
    ACD/KOC (pH 5.5): 19454.29
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6890.60
    ACD/KOC (pH 7.4): 19454.29
    Polar Surface Area: 26 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 33.6±3.0 dyne/cm
    Molar Volume: 293.7±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000269  (Modified Grain method)
    Subcooled liquid VP: 0.00088 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):  0.02161
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.561E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -0.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4213
   Biowin2 (Non-Linear Model)     :   0.4226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4151
   Biowin6 (MITI Non-Linear Model):   0.1666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6585
 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):  0.117 Pa (0.00088 mm Hg)
  Log Koa (Koawin est  ): 7.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-005 
       Octanol/air (Koa) model:  9.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000923 
       Mackay model           :  0.00204 
       Octanol/air (Koa) model:  0.000736 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.7731 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 160.3731 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.840 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.800 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.962500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.454 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.224 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.437E+004
      Log Koc:  4.158 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.601 (BCF = 3.989e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.00495 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        1.9  hours
    Half-Life from Model Lake :      160.6  hours   (6.694 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.60  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0203          1.13         1000       
   Water     2.18            900          1000       
   Soil      30.7            1.8e+003     1000       
   Sediment  67.1            8.1e+003     0          
     Persistence Time: 2.82e+003 hr

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