Found 38 results

Search term: MF = 'C_{12}H_{3}Cl_{7}O'
ChemSpider 2D Image | 2,3,3',4,4',5,5'-HEPTACHLORODIPHENYL ETHER | C12H3Cl7O

2,3,3',4,4',5,5'-HEPTACHLORODIPHENYL ETHER

  • Molecular FormulaC12H3Cl7O
  • Average mass411.323 Da
  • Monoisotopic mass407.800354 Da
  • ChemSpider ID84384

More details:

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

1,2,3,4-Tetrachlor-5-(3,4,5-trichlorphenoxy)benzol [German] [ACD/IUPAC Name]
1,2,3,4-Tetrachloro-5-(3,4,5-trichlorophenoxy)benzene [ACD/IUPAC Name]
1,2,3,4-Tétrachloro-5-(3,4,5-trichlorophénoxy)benzène [French] [ACD/IUPAC Name]
2,3,3',4,4',5,5'-HEPTACHLORODIPHENYL ETHER
83992-72-7 [RN]
Benzene, 1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenoxy)- [ACD/Index Name]
1,2,3,4-Tetrachloro-5-(2,3,5-trichlorophenoxy)benzene [ACD/IUPAC Name]
55684-92-9 [RN]
BENZENE,1,2,3,4-TETRACHLORO-5-(3,4,5-TRICHLOROPHENOXY)-
HEPTACHLORODIPHENYL ETHER (MIXED ISOMERS)
More...

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

MG4VQU7O6M [DBID]
UNII:MG4VQU7O6M [DBID]
UNII-MG4VQU7O6M [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 436.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 155.2±28.8 °C
Index of Refraction: 1.632
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.99
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 282383.00
ACD/KOC (pH 5.5): 277513.75
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 282383.00
ACD/KOC (pH 7.4): 277513.75
Polar Surface Area: 9 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 243.7±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) =  7.72
    Log Kow (Exper. database match) =  7.55
       Exper. Ref:  Kurz,J & Ballschmiter,K (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 3.88E-006 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):  0.000929
       log Kow used: 7.55 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00079369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-005  atm-m3/mole
   Group Method:   9.09E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.748E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.55  (exp database)
  Log Kaw used:  -3.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5933
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7859  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1740  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2485
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0881
 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):  0.000517 Pa (3.88E-006 mm Hg)
  Log Koa (Koawin est  ): 10.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0058 
       Octanol/air (Koa) model:  0.0148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  0.542 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3076 E-12 cm3/molecule-sec
      Half-Life =    34.773 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.497E+004
      Log Koc:  4.929 

 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 = 4.056 (BCF = 1.139e+004)
       log Kow used: 7.55 (expkow database)

 Volatilization from Water:
    Henry LC:  9.09E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.13  hours
    Half-Life from Model Lake :      335.1  hours   (13.96 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.157           834          1000       
   Water     0.704           4.32e+003    1000       
   Soil      45.2            8.64e+003    1000       
   Sediment  54              3.89e+004    0          
     Persistence Time: 1.22e+004 hr

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