ChemSpider 2D Image | 4-Iodbiphenyl | C12H9I


  • Molecular FormulaC12H9I
  • Average mass280.104 Da
  • Monoisotopic mass279.974884 Da
  • ChemSpider ID14585

More details:

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

1591-31-7 [RN]
216-469-1 [EINECS]
4-Iodbiphenyl [ACD/IUPAC Name]
4-Iodbiphenyl [German] [ACD/IUPAC Name]
4-Iodobiphenyl [ACD/IUPAC Name]
4-Iodobiphényle [French] [ACD/IUPAC Name]
"1,1`-BIPHENYL, 4-IODO-"

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

MFCD00019028 [DBID]
AE-848/30708050 [DBID]
AI3-15372 [DBID]
NSC 3791 [DBID]
NSC3791 [DBID]
ZINC00980089 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-01211]
    • Safety:

      20/21/36/37/39 Novochemy [NC-01211]
      36/37/38 Novochemy [NC-01211]
      50/53 Alfa Aesar H27453
      57 Alfa Aesar H27453
      9 Alfa Aesar H27453
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar H27453
      Danger Biosynth W-107988
      GHS05; GHS07; GHS09 Biosynth W-107988
      GHS07; GHS09 Novochemy [NC-01211]
      H302; H318; H410 Biosynth W-107988
      H304; H403 Novochemy [NC-01211]
      H400-H410 Alfa Aesar H27453
      Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold SynQuest 1600-H-X0, 59263
      LIGHT SENSITIVE Matrix Scientific 008710
      P273; P280; P305+P351+P338; P501 Biosynth W-107988
      P273-P391-P501a Alfa Aesar H27453
      P332+P313; P305+P351+P338 Novochemy [NC-01211]
      R52/53 Novochemy [NC-01211]
      Warning Alfa Aesar H27453
      Warning Novochemy [NC-01211]
  • Gas Chromatography
    • Retention Index (Kovats):

      1771 (estimated with error: 45) NIST Spectra mainlib_164662, replib_112120, replib_115839
    • Retention Index (Normal Alkane):

      1680.8 (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: 12.5 K/min; Start T: 135 C; End T: 235 C; End time: 8.5 min; Start time: 20.5 min; CAS no: 1591317; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Schmidt, T.C.; Less, M.; Haas, R.; von Low, E.; Steinbach, K.; Stork, G., Gas chromatographic determination of aromatic amines in water samples after solid-phase extraction and derivatization with iodine. I. Derivatization, J. Chromatogr. A, 810, 1998, 161-172.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 322.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 145.8±11.1 °C
Index of Refraction: 1.641
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1393.04
ACD/KOC (pH 5.5): 6195.09
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1393.04
ACD/KOC (pH 7.4): 6195.09
Polar Surface Area: 0 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 176.8±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-005  (Modified Grain method)
    MP  (exp database):  113.5 deg C
    BP  (exp database):  320 deg C
    Subcooled liquid VP: 0.000671 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):  0.9974
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-005  atm-m3/mole
   Group Method:   1.34E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.322E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -2.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0163
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4312
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  0.0895 Pa (0.000671 mm Hg)
  Log Koa (Koawin est  ): 7.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-005 
       Octanol/air (Koa) model:  5.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.000417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6147 E-12 cm3/molecule-sec
      Half-Life =     2.959 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00194 (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 = 3.092 (BCF = 1235)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000134 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9.02  hours
    Half-Life from Model Lake :      238.7  hours   (9.948 days)

 Removal In Wastewater Treatment:
    Total removal:              75.61  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.62  percent
    Total to Air:                1.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.73            71           1000       
   Water     9.73            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  18.7            8.1e+003     0          
     Persistence Time: 1.25e+003 hr


Click to predict properties on the Chemicalize site