ChemSpider 2D Image | MFCD00192081 | C5H6Cl2O2

MFCD00192081

  • Molecular FormulaC5H6Cl2O2
  • Average mass169.006 Da
  • Monoisotopic mass167.974487 Da
  • ChemSpider ID3718235

More details:

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

5659-93-8 [RN]
Dichlorure de diméthylmalonoyle [French] [ACD/IUPAC Name]
Dimethylmalonoyl dichloride [ACD/IUPAC Name]
Dimethylmalonoyldichlorid [German] [ACD/IUPAC Name]
Dimethylmalonyl chloride
dimethylpropanedioyl dichloride
MFCD00192081
Propanedioyl dichloride, 2,2-dimethyl- [ACD/Index Name]
(1Z,3E,6E,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
[5659-93-8] [RN]
More...

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

774374 [DBID]
391905_ALDRICH [DBID]
40758_FLUKA [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 170.7±23.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 58.5±21.2 °C
Index of Refraction: 1.458
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.39
ACD/KOC (pH 5.5): 172.87
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.39
ACD/KOC (pH 7.4): 172.87
Polar Surface Area: 34 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 128.1±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.689e+005
       log Kow used: -0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2541e+005 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 :   1.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.691E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -3.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4832
   Biowin2 (Non-Linear Model)     :   0.2470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2778
   Biowin6 (MITI Non-Linear Model):   0.1284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  136 Pa (1.02 mm Hg)
  Log Koa (Koawin est  ): 2.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-008 
       Octanol/air (Koa) model:  6.97E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-007 
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  5.57E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0608 E-12 cm3/molecule-sec
      Half-Life =    10.083 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.951
      Log Koc:  0.290 

 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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      73.13  hours   (3.047 days)
    Half-Life from Model Lake :      906.8  hours   (37.78 days)

 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.85            242          1000       
   Water     52.7            900          1000       
   Soil      41.4            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 542 hr

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