ChemSpider 2D Image | Sebacoyl chloride | C10H16Cl2O2

Sebacoyl chloride

  • Molecular FormulaC10H16Cl2O2
  • Average mass239.139 Da
  • Monoisotopic mass238.052734 Da
  • ChemSpider ID59462

More details:






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

111-19-3 [RN]
Decandioyldichlorid [German] [ACD/IUPAC Name]
Decanedioyl chloride
Decanedioyl dichloride [ACD/Index Name] [ACD/IUPAC Name]
Dichlorure de décanedioyle [French] [ACD/IUPAC Name]
Sebacoyl chloride [Wiki]
sebacoyl dichloride
203-843-4 [EINECS]
MFCD00000770 [MDL number]
octane-1,8-dicarbonyl chloride
More...

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

236365_ALDRICH [DBID]
84850_FLUKA [DBID]
NSC 56763 [DBID]
NSC56763 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 306.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 151.4±21.2 °C
Index of Refraction: 1.464
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 184.07
ACD/KOC (pH 5.5): 1455.07
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 184.07
ACD/KOC (pH 7.4): 1455.07
Polar Surface Area: 34 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 210.6±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00557  (Modified Grain method)
    MP  (exp database):  -2.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1036
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  742.44 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.692E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -2.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6337
   Biowin2 (Non-Linear Model)     :   0.4044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3960
   Biowin6 (MITI Non-Linear Model):   0.2805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0440
 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):  0.743 Pa (0.00557 mm Hg)
  Log Koa (Koawin est  ): 4.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.04E-006 
       Octanol/air (Koa) model:  6.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000146 
       Mackay model           :  0.000323 
       Octanol/air (Koa) model:  5.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7669 E-12 cm3/molecule-sec
      Half-Life =     0.724 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.79
      Log Koc:  1.747 

 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 = 0.579 (BCF = 3.793)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.34  hours
    Half-Life from Model Lake :      373.4  hours   (15.56 days)

 Removal In Wastewater Treatment:
    Total removal:               4.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                2.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.86            17.4         1000       
   Water     38.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 546 hr




                    

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