ChemSpider 2D Image | Pentachlorobenzonitrile | C7Cl5N

Pentachlorobenzonitrile

  • Molecular FormulaC7Cl5N
  • Average mass275.347 Da
  • Monoisotopic mass272.847351 Da
  • ChemSpider ID28201

More details:

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

20925-85-3 [RN]
Benzonitrile, 2,3,4,5,6-pentachloro- [ACD/Index Name]
Pentachlorbenzolcarbonitril
Pentachlorbenzonitril [German] [ACD/IUPAC Name]
pentachloro benzonitrile
Pentachlorobenzonitrile [ACD/IUPAC Name]
Pentachlorobenzonitrile [French] [ACD/IUPAC Name]
[20925-85-3] [RN]
1-Cyano-2,3,4,5,6-pentachlorobenzene
2,3,4,5,6-pentachlorobenzenecarbonitrile
More...

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

AI3-23239 [DBID]
Maybridge1_001997 [DBID]
ZINC02016417 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1858 (estimated with error: 89) NIST Spectra mainlib_283917, replib_91120, replib_378691

    • Retention Index (Normal Alkane):

      1733.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 20925853; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 331.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 142.8±20.7 °C
Index of Refraction: 1.630
Molar Refractivity: 55.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1911.72
ACD/KOC (pH 5.5): 7770.35
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1911.72
ACD/KOC (pH 7.4): 7770.35
Polar Surface Area: 24 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 155.9±5.0 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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000496 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):  0.7928
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-005  atm-m3/mole
   Group Method:   1.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.555E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -3.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0114
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4753  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5586  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0045
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1753
 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):  0.0661 Pa (0.000496 mm Hg)
  Log Koa (Koawin est  ): 8.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E-005 
       Octanol/air (Koa) model:  2.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00164 
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  0.00238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0102 E-12 cm3/molecule-sec
      Half-Life =  1046.889 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1238
      Log Koc:  3.093 

 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 = 2.967 (BCF = 927.1)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      50.51  hours   (2.105 days)
    Half-Life from Model Lake :      690.2  hours   (28.76 days)

 Removal In Wastewater Treatment:
    Total removal:              68.83  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.91  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.685           2.51e+004    1000       
   Water     4.72            4.32e+003    1000       
   Soil      81.3            8.64e+003    1000       
   Sediment  13.3            3.89e+004    0          
     Persistence Time: 5.16e+003 hr

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