ChemSpider 2D Image | Adipoyl chloride | C6H8Cl2O2

Adipoyl chloride

  • Molecular FormulaC6H8Cl2O2
  • Average mass183.033 Da
  • Monoisotopic mass181.990128 Da
  • ChemSpider ID54993

More details:






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

111-50-2 [RN]
203-876-4 [EINECS]
Adipic acid dichloride
Adipoyl chloride [Wiki]
Adipoyl dichloride
cloreto de adipoila [Portuguese]
Dichlorure d'hexanedioyle [French] [ACD/IUPAC Name]
Hexandioyldichlorid [German] [ACD/IUPAC Name]
Hexanedioyl dichloride [ACD/Index Name] [ACD/IUPAC Name]
[111-50-2]
More...

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

02190_FLUKA [DBID]
165212_ALDRICH [DBID]
AI3-52262 [DBID]
MFCD00000759 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 273.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 99.4±21.2 °C
Index of Refraction: 1.460
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.06
ACD/KOC (pH 5.5): 168.49
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.06
ACD/KOC (pH 7.4): 168.49
Polar Surface Area: 34 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 144.6±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.142  (Modified Grain method)
    Subcooled liquid VP: 0.159 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):  9.664e+004
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79912 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 :   1.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.539E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -3.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6604
   Biowin2 (Non-Linear Model)     :   0.6010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7947  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3653
   Biowin6 (MITI Non-Linear Model):   0.2611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9400
 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):  21.2 Pa (0.159 mm Hg)
  Log Koa (Koawin est  ): 2.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-007 
       Octanol/air (Koa) model:  2.15E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.11E-006 
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  1.72E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1147 E-12 cm3/molecule-sec
      Half-Life =     1.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      57.96  hours   (2.415 days)
    Half-Life from Model Lake :      745.7  hours   (31.07 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.6             28.2         1000       
   Water     47.5            360          1000       
   Soil      48.9            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 322 hr




                    

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