ChemSpider 2D Image | DDMS | C14H11Cl3

DDMS

  • Molecular FormulaC14H11Cl3
  • Average mass285.596 Da
  • Monoisotopic mass283.992645 Da
  • ChemSpider ID16577

More details:

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

1,1'-(2-Chlor-1,1-ethandiyl)bis(4-chlorbenzol) [German] [ACD/IUPAC Name]
1,1'-(2-Chloro-1,1-ethanediyl)bis(4-chlorobenzene) [ACD/IUPAC Name]
1,1'-(2-Chloro-1,1-éthanediyl)bis(4-chlorobenzène) [French] [ACD/IUPAC Name]
1,1'-(2-Chloroethane-1,1-diyl)bis(4-chlorobenzene)
1-Chloro-2,2-bis(p-chlorophenyl)ethane
2642-80-0 [RN]
B7RXR6O461
Benzene, 1,1'-(2-chloroethylidene)bis[4-chloro- [ACD/Index Name]
DDMS
1,1'-(2-chloroethylidene)bis(4-chloro)benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-07690 [DBID]
BRN 1979260 [DBID]
c0499 [DBID]
C06638 [DBID]
CHEBI:28555 [DBID]
HSDB 2829 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2087 (estimated with error: 72) NIST Spectra mainlib_13710
      2168 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 215 C; CAS no: 2642800; Active phase: Apiezon L; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Heinzen, V.E.F.; Yunes, R.A., Relationship between gas chromatographic retention indices and molecular connectivity indices of chlorinated pesticides and structurally related compounds, J. Chromatogr., 598, 1992, 243-250.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2136.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 2642800; Active phase: DC-200; Substrate: Chromosorb W (60-80 mesh); Data type: Normal alkane RI; Authors: Siewierski, M.; Helrich, K., Separation, identification, and measurement of DDT and its metabolites, J. Ass. Offic. Anal. Chem, 50(3), 1967, 627-633.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 380.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 265.7±20.7 °C
Index of Refraction: 1.591
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6249.10
ACD/KOC (pH 5.5): 18140.03
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6249.10
ACD/KOC (pH 7.4): 18140.03
Polar Surface Area: 0 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 221.4±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-005  (Modified Grain method)
    Subcooled liquid VP: 9.86E-005 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):  0.2046
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.626E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -2.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1900
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9068  (months      )
   Biowin4 (Primary Survey Model) :   2.9359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0187
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8019
 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):  0.0131 Pa (9.86E-005 mm Hg)
  Log Koa (Koawin est  ): 7.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  2.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00818 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.00191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4361 E-12 cm3/molecule-sec
      Half-Life =     2.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.66E+004
      Log Koc:  4.985 

 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 = 3.684 (BCF = 4825)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.000123 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.769  hours
    Half-Life from Model Lake :      248.3  hours   (10.34 days)

 Removal In Wastewater Treatment:
    Total removal:              90.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.30  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.616           57.9         1000       
   Water     3.89            1.44e+003    1000       
   Soil      48.3            2.88e+003    1000       
   Sediment  47.2            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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