ChemSpider 2D Image | 8-Chloro-2,6-dimethyl-2-octene | C10H19Cl

8-Chloro-2,6-dimethyl-2-octene

  • Molecular FormulaC10H19Cl
  • Average mass174.711 Da
  • Monoisotopic mass174.117523 Da
  • ChemSpider ID7991116

More details:






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

2-Octene, 8-chloro-2,6-dimethyl- [ACD/Index Name]
62812-91-3 [RN]
8-Chlor-2,6-dimethyl-2-octen [German] [ACD/IUPAC Name]
8-Chloro-2,6-dimethyl-2-octene [ACD/IUPAC Name]
8-Chloro-2,6-diméthyl-2-octène [French] [ACD/IUPAC Name]
8-CHLORO-2,6-DIMETHYLOCT-2-ENE
citronellyl chloride
MFCD07780576

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

Density: 0.9±0.1 g/cm3
Boiling Point: 219.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 84.3±9.0 °C
Index of Refraction: 1.447
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2129.60
ACD/KOC (pH 5.5): 8394.46
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2129.60
ACD/KOC (pH 7.4): 8394.46
Polar Surface Area: 0 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 198.8±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.243  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.829
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-001  atm-m3/mole
   Group Method:   3.97E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.054E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  1.149  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5530
   Biowin2 (Non-Linear Model)     :   0.2100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6399  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3479
   Biowin6 (MITI Non-Linear Model):   0.1896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4473
 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):  29.9 Pa (0.224 mm Hg)
  Log Koa (Koawin est  ): 4.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-007 
       Octanol/air (Koa) model:  3.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-006 
       Mackay model           :  8.04E-006 
       Octanol/air (Koa) model:  2.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.6863 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.370 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.83E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2340
      Log Koc:  3.369 

 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 = 3.361 (BCF = 2296)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.0397 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.368  hours
    Half-Life from Model Lake :      125.8  hours   (5.24 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.27  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    60.28  percent
    Total to Air:               35.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0385          0.519        1000       
   Water     6.96            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  28.2            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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