ChemSpider 2D Image | 4-Chlorobiphenyl | C12H9Cl

4-Chlorobiphenyl

  • Molecular FormulaC12H9Cl
  • Average mass188.653 Da
  • Monoisotopic mass188.039276 Da
  • ChemSpider ID15489

More details:






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

PCB 3
1,1'-Biphenyl, 4-chloro- [ACD/Index Name]
2051-62-9 [RN]
218-127-7 [EINECS]
4-(4'-Chlorophenyl)benzene
4-Chlorbiphenyl [German] [ACD/IUPAC Name]
4-Chlorobiphenyl [ACD/IUPAC Name]
4-Chlorobiphényle [French] [ACD/IUPAC Name]
p-Chlorobiphenyl
"4-CHLORO-1,1`-BIPHENYL"
More...

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

QA22Z3NGLU [DBID]
35596_RIEDEL [DBID]
AE-562/43287010 [DBID]
AI3-00135 [DBID]
c0177 [DBID]
C06584 [DBID]
CCRIS 4693 [DBID]
CHEBI:27757 [DBID]
MFCD00013640 [DBID]
NSC 37066 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-21967]
    • Safety:

      20/21/22 Novochemy [NC-21967]
      20/21/36/37/39 Novochemy [NC-21967]
      GHS07; GHS09 Novochemy [NC-21967]
      GHS08; GHS09 Biosynth W-107615
      H332; H403 Novochemy [NC-21967]
      H373; H410 Biosynth W-107615
      IRRITANT Matrix Scientific 024600
      Irritant SynQuest 1600-5-X3, 67830
      P273; P501 Biosynth W-107615
      P332+P313; P305+P351+P338 Novochemy [NC-21967]
      R52/53 Novochemy [NC-21967]
      Warning Biosynth W-107615
      Warning Novochemy [NC-21967]
    • Chemical Class:

      A monochlorobiphenyl carrying a chloro substituent at position 4. ChEBI CHEBI:27757
  • Gas Chromatography
    • Retention Index (Kovats):

      1547 (estimated with error: 72) NIST Spectra mainlib_133301, replib_80815, replib_227600, replib_289385
      1586 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 2051629; Active phase: OV-101; Substrate: Chromosorb W HP (80-100 mesh); Data type: Kovats RI; Authors: Albro, P.W.; Haseman, J.K.; Clemmer, T.A.; Corbett, B.J., Identification of the Individual Polychlorinated Biphenyls in a Mixture by Gas-Liquid Chromatography, J. Chromatogr., 136, 1977, 147-153.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1549 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2051629; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1548 (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: 2051629; 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
      1563.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 2051629; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      1564 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (2 min) ^ 10 0C/min (6 min) ^ 2 0C/min -> 250 0C; CAS no: 2051629; Active phase: Apolane; Carrier gas: He; Data type: Normal alkane RI; Authors: Bush, B.; Murphy, M.J.; Connor, S.; Snow, J.; Barnard, E., Improvements in Glass Capillary Gas Chromatographic Polychlorobiphenyl Analysis, J. Chromatogr. Sci., 23, 1985, 509-515., 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: 2051629; 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
      1559.3 (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: 2051629; 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
      1567 (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: 2051629; 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):

      1542 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.21 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 210 C; CAS no: 2051629; Active phase: Methyl Silicone; Carrier gas: He; Data type: Linear RI; Authors: Kozloski, R.P., Polychlorinated biphenyl retention time standards obtained by chemical dechlorination of polychlorinated biphenyl isomers, J. Chromatogr., 318, 1985, 211-219.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 289.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 127.0±8.6 °C
Index of Refraction: 1.583
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1877.71
ACD/KOC (pH 5.5): 7671.14
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1877.71
ACD/KOC (pH 7.4): 7671.14
Polar Surface Area: 0 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 166.7±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) =  4.40
    Log Kow (Exper. database match) =  4.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000875  (Modified Grain method)
    MP  (exp database):  78.8 deg C
    BP  (exp database):  292.9 deg C
    VP  (exp database):  1.05E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0358 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.772
       log Kow used: 4.61 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.34 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.48 mg/L
    Wat Sol (Exper. database match) =  1.34
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-004  atm-m3/mole
   Group Method:   3.62E-004  atm-m3/mole
   Exper Database: 5.73E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.763E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (exp database)
  Log Kaw used:  -1.630  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.240
      Log Koa (experimental database):  6.800

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6034
   Biowin2 (Non-Linear Model)     :   0.5283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2310
   Biowin6 (MITI Non-Linear Model):   0.1132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2069
 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):  4.77 Pa (0.0358 mm Hg)
  Log Koa (Exp database): 6.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E-007 
       Octanol/air (Koa) model:  1.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.27E-005 
       Mackay model           :  5.03E-005 
       Octanol/air (Koa) model:  0.000124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4848 E-12 cm3/molecule-sec
      Half-Life =     3.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 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 = 2.850 (BCF = 707.5)
       log Kow used: 4.61 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000573 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.805  hours
    Half-Life from Model Lake :      145.8  hours   (6.074 days)

 Removal In Wastewater Treatment:
    Total removal:              66.22  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    58.14  percent
    Total to Air:                7.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.28            66.5         1000       
   Water     8.88            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  8.55            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form