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Search term: MF = 'C_{14}H_{10}Cl_{4}'

ChemSpider 2D Image | 2,2',4,6'-tetrachloro-3-methyl-diphenylmethane | C14H10Cl4

2,2',4,6'-tetrachloro-3-methyl-diphenylmethane

  • Molecular FormulaC14H10Cl4
  • Average mass320.041 Da
  • Monoisotopic mass317.953674 Da
  • ChemSpider ID77878

More details:






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

1,3-Dichlor-4-(2,6-dichlorbenzyl)-2-methylbenzol [German] [ACD/IUPAC Name]
1,3-Dichloro-4-(2,6-dichlorobenzyl)-2-methylbenzene [ACD/IUPAC Name]
1,3-Dichloro-4-(2,6-dichlorobenzyl)-2-méthylbenzène [French] [ACD/IUPAC Name]
2,2',4,6'-tetrachloro-3-methyl-diphenylmethane
Benzene, 1,3-dichloro-4-[(2,6-dichlorophenyl)methyl]-2-methyl- [ACD/Index Name]
121107-47-9 [RN]
BENZENE,1,3-DICHLORO-4-[(2,6-DICHLOROPHENYL)METHYL]-2-METHYL-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 388.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 186.7±23.9 °C
Index of Refraction: 1.603
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 7.17
ACD/BCF (pH 5.5): 166338.23
ACD/KOC (pH 5.5): 190004.03
ACD/LogD (pH 7.4): 7.17
ACD/BCF (pH 7.4): 166338.23
ACD/KOC (pH 7.4): 190004.03
Polar Surface Area: 0 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 232.9±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) =  7.14
    Log Kow (Exper. database match) =  7.20
       Exper. Ref:  van Haelst,AG et al. (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-006  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  0.006645
       log Kow used: 7.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-004  atm-m3/mole
   Group Method:   5.35E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.776E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.20  (exp database)
  Log Kaw used:  -2.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0252
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5158  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5876  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1885
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7437
 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):  0.00633 Pa (4.75E-005 mm Hg)
  Log Koa (Koawin est  ): 9.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000474 
       Octanol/air (Koa) model:  0.000594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0168 
       Mackay model           :  0.0365 
       Octanol/air (Koa) model:  0.0454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6866 E-12 cm3/molecule-sec
      Half-Life =     2.901 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.395E+005
      Log Koc:  5.145 

 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 = 4.536 (BCF = 3.436e+004)
       log Kow used: 7.20 (expkow database)

 Volatilization from Water:
    Henry LC:  5.35E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       21.4  hours
    Half-Life from Model Lake :      383.5  hours   (15.98 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.15            69.6         1000       
   Water     0.808           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59              3.89e+004    0          
     Persistence Time: 1.07e+004 hr




                    

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