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Search term: 1070-64-0 (Found by approved synonym)
ChemSpider 2D Image | Ethyl 6,8-dichlorooctanoate | C10H18Cl2O2

Ethyl 6,8-dichlorooctanoate

  • Molecular FormulaC10H18Cl2O2
  • Average mass241.155 Da
  • Monoisotopic mass240.068390 Da
  • ChemSpider ID13434

More details:

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

1070-64-0 [RN]
4-02-00-00998 [Beilstein]
6,8-Dichlorooctanoate d'éthyle [French] [ACD/IUPAC Name]
6,8-Dichlorooctanoic acid ethyl ester
Ethyl 6,8-dichlorocaprylate
Ethyl 6,8-dichlorooctanoate [ACD/IUPAC Name]
Ethyl-6,8-dichloroctanoat [German] [ACD/IUPAC Name]
G2YG4VO2 [WLN]
MFCD01711127 [MDL number]
Octanoic acid, 6,8-dichloro-, ethyl ester [ACD/Index Name]
More...

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

549762_ALDRICH [DBID]
BRN 1771820 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 288.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 105.1±23.6 °C
Index of Refraction: 1.456
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 856.89
ACD/KOC (pH 5.5): 4375.11
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 856.89
ACD/KOC (pH 7.4): 4375.11
Polar Surface Area: 26 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 220.2±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00441  (Modified Grain method)
    Subcooled liquid VP: 0.00445 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):  6.269
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-004  atm-m3/mole
   Group Method:   6.58E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.232E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -2.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5841
   Biowin2 (Non-Linear Model)     :   0.4895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6363
   Biowin6 (MITI Non-Linear Model):   0.4152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9151
 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):  0.593 Pa (0.00445 mm Hg)
  Log Koa (Koawin est  ): 6.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E-006 
       Octanol/air (Koa) model:  6.76E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000183 
       Mackay model           :  0.000404 
       Octanol/air (Koa) model:  5.41E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9304 E-12 cm3/molecule-sec
      Half-Life =     1.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  755.3
      Log Koc:  2.878 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.569 (BCF = 370.6)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1383  hours   (57.64 days)
    Half-Life from Model Lake : 1.522E+004  hours   (634.2 days)

 Removal In Wastewater Treatment:
    Total removal:              42.60  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.815           37           1000       
   Water     15.3            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  6.45            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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