ChemSpider 2D Image | Dichloroacetaldehyde | C2H2Cl2O

Dichloroacetaldehyde

  • Molecular FormulaC2H2Cl2O
  • Average mass112.943 Da
  • Monoisotopic mass111.948273 Da
  • ChemSpider ID21106511

More details:






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

201-169-5 [EINECS]
79-02-7 [RN]
Acetaldehyde, 2,2-dichloro- [ACD/Index Name]
Dichloracetaldehyd [German] [ACD/IUPAC Name]
Dichloroacetaldehyde [ACD/IUPAC Name]
Dichloroacétaldéhyde [French] [ACD/IUPAC Name]
"?,?-DICHLOROACETALDEHYDE"|"2,2-DICHLOROACETALDEHYDE"
[79-02-7]
2,2-Dichloroacetaldehyde
2,2-dichloroethanal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9GT3DHH725 [DBID]
BRN 1739030 [DBID]
C14858 [DBID]
CCRIS 5387 [DBID]
HSDB 5226 [DBID]
NSC 5207 [DBID]
NSC5207 [DBID]
UNII:9GT3DHH725 [DBID]
UNII-9GT3DHH725 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 90.5±0.0 °C at 760 mmHg
Vapour Pressure: 56.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.0±3.0 kJ/mol
Flash Point: 16.4±22.3 °C
Index of Refraction: 1.429
Molar Refractivity: 21.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.03
ACD/KOC (pH 5.5): 76.99
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.03
ACD/KOC (pH 7.4): 76.99
Polar Surface Area: 17 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 82.0±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  59.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -37.5 deg C
    BP  (exp database):  89.2 deg C
    VP  (exp database):  5.54E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.27e+004
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0204e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -3.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7556
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7390
   Biowin6 (MITI Non-Linear Model):   0.6526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7635
 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):  7.39E+003 Pa (55.4 mm Hg)
  Log Koa (Koawin est  ): 3.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E-010 
       Octanol/air (Koa) model:  1.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.47E-008 
       Mackay model           :  3.25E-008 
       Octanol/air (Koa) model:  1.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2862 E-12 cm3/molecule-sec
      Half-Life =     1.702 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.36E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.272
      Log Koc:  0.631 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      74.98  hours   (3.124 days)
    Half-Life from Model Lake :      907.1  hours   (37.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.48            112          1000       
   Water     52.2            900          1000       
   Soil      43.2            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 551 hr




                    

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