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Search term: REHONNLQRWTIFF-UHFFFAOYAC
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Inherent Properties, Identifiers and References
ChemSpider ID: 56775
Empirical Formula: C12H5Cl5
Molecular Weight: 326.4331
Nominal Mass: 324 Da
Average Mass: 326.4331 Da
Monoisotopic Mass: 323.883389 Da
Systematic Name: 1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene
SMILES: Clc2cc(c1ccc(Cl)c(Cl)c1)cc(Cl)c2Cl
InChI: InChI=1/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h​1-5H
InChIKey: REHONNLQRWTIFF-UHFFFAOYAC
Std. InChI: InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/​h1-5H
Std. InChIKey: REHONNLQRWTIFF-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, 3,3​',4,4',5-​pentachlo​ro-

3,3',4,4'​,5-PCB

3,3',4,4'​,5-pentac​hlorobiph​enyl

3,4,5,3',​4'-Pentac​hloro-bip​henyl

PCB 126- ​3,3',4,4'​,5-pentac​hlorobiph​enyl

PCB 126/P​CB 153; b​inary mix​ture

PCB 126/P​CB118

3,3',4,4'​,5-pentac​hloro-1,1​'-biphenyl

3,4,3',4'​,5-pentac​hlorobiph​enyl

3,4,3',4'​,5'-Penta​chlorobip​henyl

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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: 6.45 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 6.45 ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 5.5): 47036.17 ACD/BCF (pH 7.4): 47036.17
ACD/KOC (pH 5.5): 76932.33 ACD/KOC (pH 7.4): 76932.33
#H bond acceptors: 0 #H bond donors: 0
#Freely Rotating Bonds: 1 Polar Surface Area: 0 Å2
Index of Refraction: 1.619 Molar Refractivity: 75.31 cm3
Molar Volume: 214.4 cm3 Polarizability: 29.85 10-24cm3
Surface Tension: 46.4 dyne/cm Density: 1.522 g/cm3
Flash Point: 206.1 °C Enthalpy of Vaporization: 63.56 kJ/mol
Boiling Point: 409.2 °C at 760 mmHg Vapour Pressure: 1.56E-06 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-006  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.009394
       log Kow used: 6.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0073282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-005  atm-m3/mole
   Group Method:   1.90E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.98  (KowWin est)
  Log Kaw used:  -2.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.403
      Log Koa (experimental database):  10.350

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3200
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4448  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5501  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1871
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6524
 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):  0.00373 Pa (2.8E-005 mm Hg)
  Log Koa (Exp database): 10.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000804 
       Octanol/air (Koa) model:  0.0055 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0282 
       Mackay model           :  0.0604 
       Octanol/air (Koa) model:  0.305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4729 E-12 cm3/molecule-sec
      Half-Life =    22.619 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0443 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.41E+004
      Log Koc:  4.870 

 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 = 5.294 (BCF = 1.969e+005)
       log Kow used: 6.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.00019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.411  hours
    Half-Life from Model Lake :      232.3  hours   (9.681 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.26            543          1000       
   Water     0.825           4.32e+003    1000       
   Soil      41.9            8.64e+003    1000       
   Sediment  57              3.89e+004    0          
     Persistence Time: 1.06e+004 hr