ChemSpider 2D Image | 4,4'-DDM | C13H10Cl2

4,4'-DDM

  • Molecular FormulaC13H10Cl2
  • Average mass237.124 Da
  • Monoisotopic mass236.015961 Da
  • ChemSpider ID7295

More details:

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

1,1'-methanediylbis(4-chlorobenzene)
1,1'-Methylenbis(4-chlorbenzol) [German] [ACD/IUPAC Name]
1,1'-Methylenebis(4-chlorobenzene) [ACD/IUPAC Name]
1,1'-Méthylènebis(4-chlorobenzène) [French] [ACD/IUPAC Name]
101-76-8 [RN]
1873121 [Beilstein]
202-973-9 [EINECS]
4,4'-DDM
4,4'-dichlorodiphenylmethane
Benzene, 1,1'-methylenebis[4-chloro- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BT223M491B [DBID]
35488_RIEDEL [DBID]
AI3-09103 [DBID]
BRN 1873121 [DBID]
c0503 [DBID]
C06641 [DBID]
NSC 406594 [DBID]
NSC 49126 [DBID]
NSC109556 [DBID]
NSC406594 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1826 (estimated with error: 72) NIST Spectra mainlib_158202, replib_11367

    • Retention Index (Lee):

      310.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 300 C; Start time: 3 min; CAS no: 101768; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Schwarzbauer, J.; Franke, S.; Francke, W., Chlorinated di- and triphenylmethanes in sediments of the Mulde and Elbe rivers. Part IV of organic compounds as contaminants of the Elbe river and its tributaries, Fresenius J. Anal. Chem., 365, 1999, 529-536.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 319.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 139.8±15.9 °C
Index of Refraction: 1.594
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4598.93
ACD/KOC (pH 5.5): 14565.42
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4598.93
ACD/KOC (pH 7.4): 14565.42
Polar Surface Area: 0 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 192.7±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000402  (Modified Grain method)
    MP  (exp database):  55.5 deg C
    Subcooled liquid VP: 0.000769 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):  0.8216
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-004  atm-m3/mole
   Group Method:   6.89E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.527E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -1.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3245
   Biowin2 (Non-Linear Model)     :   0.0216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1871  (months      )
   Biowin4 (Primary Survey Model) :   3.1064  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0291
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8537
 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):  0.103 Pa (0.000769 mm Hg)
  Log Koa (Koawin est  ): 7.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-005 
       Octanol/air (Koa) model:  4.54E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00106 
       Mackay model           :  0.00234 
       Octanol/air (Koa) model:  0.000363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2762 E-12 cm3/molecule-sec
      Half-Life =     2.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.962E+004
      Log Koc:  4.472 

 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 = 3.384 (BCF = 2424)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.66  hours
    Half-Life from Model Lake :        289  hours   (12.04 days)

 Removal In Wastewater Treatment:
    Total removal:              85.28  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.21  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.772           60           1000       
   Water     6.01            1.44e+003    1000       
   Soil      58.5            2.88e+003    1000       
   Sediment  34.7            1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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