ChemSpider 2D Image | (1E,3S,6S,9R)-6-Isopropyl-3,9-dimethylcyclodecene | C15H28

(1E,3S,6S,9R)-6-Isopropyl-3,9-dimethylcyclodecene

  • Molecular FormulaC15H28
  • Average mass208.383 Da
  • Monoisotopic mass208.219101 Da
  • ChemSpider ID16787784
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1E,3S,6S,9R)-3,9-dimethyl-6-(propan-2-yl)cyclodecene
(1E,3S,6S,9R)-6-Isopropyl-3,9-dimethylcyclodecen [German] [ACD/IUPAC Name]
(1E,3S,6S,9R)-6-Isopropyl-3,9-dimethylcyclodecene [ACD/IUPAC Name]
(1E,3S,6S,9R)-6-Isopropyl-3,9-diméthylcyclodécène [French] [ACD/IUPAC Name]
Cyclodecene, 3,9-dimethyl-6-(1-methylethyl)-, (1E,3S,6S,9R)- [ACD/Index Name]
28028-64-0 [RN]
germacrene

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

Density: 0.8±0.1 g/cm3
Boiling Point: 268.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.6±0.8 kJ/mol
Flash Point: 114.4±10.3 °C
Index of Refraction: 1.438
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 6.60
ACD/BCF (pH 5.5): 61180.23
ACD/KOC (pH 5.5): 92861.85
ACD/LogD (pH 7.4): 6.60
ACD/BCF (pH 7.4): 61180.23
ACD/KOC (pH 7.4): 92861.85
Polar Surface Area: 0 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 262.8±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) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0316  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01021
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.085726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.486E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  1.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6483
   Biowin2 (Non-Linear Model)     :   0.5124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1915
   Biowin6 (MITI Non-Linear Model):   0.0653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2768
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9054
     BioHC Half-Life (days)     :   8.0435

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.19 Pa (0.0314 mm Hg)
  Log Koa (Koawin est  ): 5.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E-007 
       Octanol/air (Koa) model:  8.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.59E-005 
       Mackay model           :  5.73E-005 
       Octanol/air (Koa) model:  6.97E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1876 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.707 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 4.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.48E+004
      Log Koc:  4.395 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.691 (BCF = 4.915e+004)
       log Kow used: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.848 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.474  hours
    Half-Life from Model Lake :      137.1  hours   (5.714 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.31  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    74.42  percent
    Total to Air:               22.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0182          0.98         1000       
   Water     2.12            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 2.85e+003 hr




                    

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