ChemSpider 2D Image | Chlorine-DDT | C14H8Cl6

Chlorine-DDT

  • Molecular FormulaC14H8Cl6
  • Average mass388.931 Da
  • Monoisotopic mass385.875702 Da
  • ChemSpider ID18026

More details:

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

1,1'-(1,2,2,2-Tetrachlor-1,1-ethandiyl)bis(4-chlorbenzol) [German] [ACD/IUPAC Name]
1,1'-(1,2,2,2-Tetrachloro-1,1-ethanediyl)bis(4-chlorobenzene) [ACD/IUPAC Name]
1,1'-(1,2,2,2-Tétrachloro-1,1-éthanediyl)bis(4-chlorobenzène) [French] [ACD/IUPAC Name]
1,1'-(1,2,2,2-Tetrachloroethane-1,1-diyl)bis(4-chlorobenzene)
1,1-Bis(4-Chlorophenyl)-1,2,2,2-Tetrachloroethane
1-chloro-4-[1,2,2,2-tetrachloro-1-(4-chlorophenyl)ethyl]benzene
3563-45-9 [RN]
Benzene, 1,1'-(1,2,2,2-tetrachloroethylidene)bis[4-chloro- [ACD/Index Name]
Chlorine-DDT
α-Chloro Ddt
More...

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

MFCD00018831 [DBID]
AI3-07689 [DBID]
BRN 1886298 [DBID]
NSC 407574 [DBID]
NSC407574 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 432.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 212.8±24.7 °C
Index of Refraction: 1.612
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47478.34
ACD/KOC (pH 5.5): 77449.31
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 47478.34
ACD/KOC (pH 7.4): 77449.31
Polar Surface Area: 0 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 255.7±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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-006  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  0.003691
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.135E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -3.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6159
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8095  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2466  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2273
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4590
 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):  0.00305 Pa (2.29E-005 mm Hg)
  Log Koa (Koawin est  ): 10.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000983 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0343 
       Mackay model           :  0.0729 
       Octanol/air (Koa) model:  0.477 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2910 E-12 cm3/molecule-sec
      Half-Life =     3.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.474E+005
      Log Koc:  5.541 

 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 = 4.795 (BCF = 6.238e+004)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      216.2  hours   (9.01 days)
    Half-Life from Model Lake :       2524  hours   (105.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.146           78           1000       
   Water     0.832           4.32e+003    1000       
   Soil      41              8.64e+003    1000       
   Sediment  58              3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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