3,3',4-PCB

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Miscellaneous

Toxicity:

Gas Chromatography

Retention Index (Kovats):

1907 (estimated with error: 72) NIST Spectra mainlib_334694, replib_326706

Retention Index (Normal Alkane):

1915 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 130 C; End T: 280 C; CAS no: 37680696; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nakano, T.; Tsuji, M.; Okuno, T., Analytical methods for PCB using GC/ECD and GC/MS with capillary column, Report of the Environmental Science Institute of Hyoho Prefecture, 19, 1987, 57-62.) NIST Spectra nist ri

1967 (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: 37680696; 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

1945.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 180 C; End T: 280 C; End time: 80 min; Start time: 22 min; CAS no: 37680696; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhang, Q.; Liang, X.; Chen, J.; Lu, P.; Yediler, A.; Kettrup, A., Correct identification of polychlorinated biphenyls in temperature-programmed GC with ECD detection, Anal. Bioanal. Chem., 374, 2002, 93-102.) NIST Spectra nist ri

1952.9 (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: 37680696; 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

Retention Index (Linear):

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

Density:	1.4±0.1 g/cm³
Boiling Point:	353.3±27.0 °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:	244.8±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:	5.55
ACD/LogD (pH 5.5):	5.54
ACD/BCF (pH 5.5):	9553.70
ACD/KOC (pH 5.5):	24580.82
ACD/LogD (pH 7.4):	5.54
ACD/BCF (pH 7.4):	9553.70
ACD/KOC (pH 7.4):	24580.82
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)         :   0.0777
   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  ): 7.853
   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 =   1.7630 E-12 cm3/molecule-sec
      Half-Life =     6.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.804 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    :  2.711E+004
      Log Koc:  4.433 

 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       1.03            146          1000       
   Water     3.68            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  44.7            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

More details:

Toxicity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

Search ChemSpider:

Search Google: