ChemSpider 2D Image | 3,4,5-PCB | C12H7Cl3

3,4,5-PCB

  • Molecular FormulaC12H7Cl3
  • Average mass257.543 Da
  • Monoisotopic mass255.961334 Da
  • ChemSpider ID56784

More details:

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

1,1'-Biphenyl, 3,4,5-trichloro
1,1'-Biphenyl, 3,4,5-trichloro- [ACD/Index Name]
3,4,5-PCB
3,4,5-Trichlorbiphenyl [German] [ACD/IUPAC Name]
3,4,5-Trichloro-1,1'-biphenyl
3,4,5-Trichlorobiphenyl [ACD/IUPAC Name]
3,4,5-Trichlorobiphényle [French] [ACD/IUPAC Name]
53555-66-1 [RN]
7TJ4JMT31P
,5-Trichlorobiphenyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PCB 38 [DBID]
36679_RIEDEL [DBID]
BRN 1961529 [DBID]
Delor 103 [DBID]
PCB 31 [DBID]
PCB 37 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0427
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 353.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 244.9±22.1 °C
Index of Refraction: 1.604
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10483.82
ACD/KOC (pH 5.5): 26271.05
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10483.82
ACD/KOC (pH 7.4): 26271.05
Polar Surface Area: 0 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 190.6±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000219 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):  0.2966
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-004  atm-m3/mole
   Group Method:   2.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.570E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -2.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2058
   Biowin2 (Non-Linear Model)     :   0.0074
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0322  (months      )
   Biowin4 (Primary Survey Model) :   2.9850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0220
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8206
 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):  0.0292 Pa (0.000219 mm Hg)
  Log Koa (Koawin est  ): 7.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  1.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0037 
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.0014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5414 E-12 cm3/molecule-sec
      Half-Life =     6.939 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    83.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.767E+004
      Log Koc:  4.442 

 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 = 4.302 (BCF = 2.003e+004)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.000262 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.224  hours
    Half-Life from Model Lake :      191.6  hours   (7.981 days)

 Removal In Wastewater Treatment:
    Total removal:              90.36  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.12  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            167          1000       
   Water     3.68            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  44.7            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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