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Search term: TYEDCFVCFDKSBK-UHFFFAOYAI
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Inherent Properties, Identifiers and References
ChemSpider ID: 35566
Empirical Formula: C12H3Cl7
Molecular Weight: 395.3232
Nominal Mass: 392 Da
Average Mass: 395.3232 Da
Monoisotopic Mass: 391.805444 Da
Systematic Name: 1,2,3,4,5-pentachloro-6-(3,4-dichlorophenyl)benzene
SMILES: Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2
InChI: InChI=1/C12H3Cl7/c13-5-2-1-4(3-6(5)14)7-8(15)10(17)12(19)11(18)9(​7)16/h1-3H
InChIKey: TYEDCFVCFDKSBK-UHFFFAOYAI
Std. InChI: InChI=1S/C12H3Cl7/c13-5-2-1-4(3-6(5)14)7-8(15)10(17)12(19)11(18)9​(7)16/h1-3H
Std. InChIKey: TYEDCFVCFDKSBK-UHFFFAOYSA-N
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,1'-biph​enyl, 2,3​,3',4,4',​5,6-hepta​chloro-

2,3,3',4,​4',5,6-He​ptachloro​-1,1'-bip​henyl

2,3,3',4,​4',5,6-PCB

41411-64-7 [RN]

2,3,3',4,​4',5,6-He​ptachloro​biphenyl

biphenyl,​ 2,3,3',4​,4',5,6-h​eptachlor​o-

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) ACD/Labs Predicted Properties
ACD/LogP: 7.05 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 7.05 ACD/LogD (pH 7.4): 7.05
ACD/BCF (pH 5.5): 134015.88 ACD/BCF (pH 7.4): 134015.88
ACD/KOC (pH 5.5): 162778.11 ACD/KOC (pH 7.4): 162778.11
#H bond acceptors: 0 #H bond donors: 0
#Freely Rotating Bonds: 1 Polar Surface Area: 0 Å2
Index of Refraction: 1.632 Molar Refractivity: 85.11 cm3
Molar Volume: 238.3 cm3 Polarizability: 33.74 10-24cm3
Surface Tension: 49.3 dyne/cm Density: 1.658 g/cm3
Flash Point: 210.9 °C Enthalpy of Vaporization: 65.27 kJ/mol
Boiling Point: 424.4 °C at 760 mmHg Vapour Pressure: 5.1E-07 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 3.46E-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):  0.0002842
       log Kow used: 8.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00036674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-005  atm-m3/mole
   Group Method:   1.38E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.379E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.27  (KowWin est)
  Log Kaw used:  -2.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7176
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8793  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1200  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3961
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2661
 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):  0.000461 Pa (3.46E-006 mm Hg)
  Log Koa (Koawin est  ): 10.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.19 
       Mackay model           :  0.342 
       Octanol/air (Koa) model:  0.638 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1243 E-12 cm3/molecule-sec
      Half-Life =    86.055 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.111E+005
      Log Koc:  5.324 

 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 = 3.692 (BCF = 4922)
       log Kow used: 8.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.000138 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.46  hours
    Half-Life from Model Lake :      280.9  hours   (11.7 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.154           2.07e+003    1000       
   Water     0.679           4.32e+003    1000       
   Soil      45.3            8.64e+003    1000       
   Sediment  53.9            3.89e+004    0          
     Persistence Time: 1.24e+004 hr