ChemSpider 2D Image | ISOCITRONELLENE | C10H18

ISOCITRONELLENE

  • Molecular FormulaC10H18
  • Average mass138.250 Da
  • Monoisotopic mass138.140854 Da
  • ChemSpider ID9139799
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5R)-5,7-Dimethyl-1,6-octadien [German] [ACD/IUPAC Name]
(5R)-5,7-Dimethyl-1,6-octadiene [ACD/IUPAC Name]
(5R)-5,7-Diméthyl-1,6-octadiène [French] [ACD/IUPAC Name]
1,6-Octadiene, 5,7-dimethyl-, (5R)- [ACD/Index Name]
1,6-Octadiene, 5,7-dimethyl-, (R)-
285-035-1 [EINECS]
85006-04-8 [RN]
ISOCITRONELLENE
(R)-5,7-dimethylocta-1,6-diene

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

Density: 0.8±0.1 g/cm3
Boiling Point: 163.8±10.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.4±0.8 kJ/mol
Flash Point: 42.3±13.8 °C
Index of Refraction: 1.439
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1589.72
ACD/KOC (pH 5.5): 6809.31
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1589.72
ACD/KOC (pH 7.4): 6809.31
Polar Surface Area: 0 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 182.5±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.669
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.439E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  1.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6817
   Biowin2 (Non-Linear Model)     :   0.7399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8936  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3750
   Biowin6 (MITI Non-Linear Model):   0.3696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1894
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5964
     BioHC Half-Life (days)     :   3.9478

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  612 Pa (4.59 mm Hg)
  Log Koa (Koawin est  ): 3.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E-009 
       Octanol/air (Koa) model:  6.24E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-007 
       Mackay model           :  3.92E-007 
       Octanol/air (Koa) model:  4.99E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.5873 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.082 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.85E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1269
      Log Koc:  3.103 

 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 = 3.060 (BCF = 1149)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.73 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.201  hours
    Half-Life from Model Lake :      111.7  hours   (4.654 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.76  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    45.23  percent
    Total to Air:               54.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.283           0.483        1000       
   Water     33.2            360          1000       
   Soil      37.2            720          1000       
   Sediment  29.3            3.24e+003    0          
     Persistence Time: 182 hr




                    

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