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

3,3',5-PCB

  • Molecular FormulaC12H7Cl3
  • Average mass257.543 Da
  • Monoisotopic mass255.961334 Da
  • ChemSpider ID34871

More details:

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

1,1'-Biphenyl, 3,3',5-trichloro- [ACD/Index Name]
12674-11-2 [RN]
3,3',5-PCB
3,3',5-Trichlorbiphenyl [German] [ACD/IUPAC Name]
3,3',5-Trichloro-1,1'-biphenyl
3,3',5-Trichlorobiphenyl [ACD/IUPAC Name]
3,3',5-Trichlorobiphényle [French] [ACD/IUPAC Name]
38444-87-0 [RN]
Aroclor 1016
D998089L9E
More...

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

PCB 36 [DBID]
36679_RIEDEL [DBID]
BRN 1961529 [DBID]
Delor 103 [DBID]
PCB 31 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0051
  • Gas Chromatography

    • Retention Index (Kovats):

      1907 (estimated with error: 72) NIST Spectra mainlib_334695, replib_326705

    • Retention Index (Normal Alkane):

      1918 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 3 min; CAS no: 38444870; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Moeder, M.; Koeller, G.; Schrader, S., Using new structurally related additive schemes in the precalculation of gas chromatographic retention indices of polychlorinated hydroxybiphenyls on HP-5 stationary phase, J. Chromatogr. A, 1025, 2004, 227-236.) NIST Spectra nist ri
      1905.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 75 0C (2 min) ^ 15 0C/min -> 150 0C ^ 1.2 0C/min -> 300 0C; CAS no: 38444870; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1986 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 40 m; Column type: Capillary; CAS no: 38444870; Active phase: Apiezon L; Carrier gas: H2; Data type: Normal alkane RI; Authors: Ballschmiter, K.; Zell, M., Analysis of polychlorinated biphenyls (PCB) by glass capillary gas chromatography, Fresenius Z. Anal. Chem., 302, 1980, 20-31., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 40 m; Column type: Capillary; Start T: 180 C; CAS no: 38444870; Active phase: Apiezon L; Carrier gas: H2; Data type: Normal alkane RI; Authors: Ballschmiter, K.; Zell, M., Analysis of polychlorinated biphenyls (PCB) by glass capillary gas chromatography, Fresenius Z. Anal. Chem., 302, 1980, 20-31.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 354.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 245.7±19.3 °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: 5.69
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10136.02
ACD/KOC (pH 5.5): 25644.22
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10136.02
ACD/KOC (pH 7.4): 25644.22
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
    Log Kow (Exper. database match) =  5.81
       Exper. Ref:  Sangster (1994)

 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):  0.2345
       log Kow used: 5.81 (expkow database)
       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
   Exper Database: 1.70E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.780E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (exp database)
  Log Kaw used:  -2.158  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0777
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0102  (months      )
   Biowin4 (Primary Survey Model) :   2.9801  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0220
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0387
 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  ): 7.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  2.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0037 
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.00182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4854 E-12 cm3/molecule-sec
      Half-Life =     4.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.642 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    :  2.655E+004
      Log Koc:  4.424 

 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 = 4.394 (BCF = 2.476e+004)
       log Kow used: 5.81 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00017 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      7.165  hours
    Half-Life from Model Lake :      212.7  hours   (8.864 days)

 Removal In Wastewater Treatment:
    Total removal:              91.20  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.776           103          1000       
   Water     3.38            1.44e+003    1000       
   Soil      45.6            2.88e+003    1000       
   Sediment  50.2            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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