ChemSpider 2D Image | BY7910000 | C6H2Cl5N

BY7910000

  • Molecular FormulaC6H2Cl5N
  • Average mass265.352 Da
  • Monoisotopic mass262.862976 Da
  • ChemSpider ID10243

More details:






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

208-410-3 [EINECS]
527-20-8 [RN]
Benzenamine, 2,3,4,5,6-pentachloro- [ACD/Index Name]
BY7910000
MFCD00014769 [MDL number]
Pentachloranilin [German] [ACD/IUPAC Name]
Pentachloroaniline [ACD/IUPAC Name]
Pentachloroaniline [French] [ACD/IUPAC Name]
(2,3,4,5,6-pentachlorophenyl)amine
[527-20-8]
More...

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

UW5QVL647I [DBID]
46012_RIEDEL [DBID]
BRN 2806732 [DBID]
CCRIS 4693 [DBID]
HSDB 2693 [DBID]
MET150A_SUPELCO [DBID]
NSC 49579 [DBID]
NSC49579 [DBID]
UNII:UW5QVL647I [DBID]
UNII-UW5QVL647I [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-46197]
    • Safety:

      20/21/22 Novochemy [NC-46197]
      20/21/36/37/39 Novochemy [NC-46197]
      23/24/25-33 Alfa Aesar B20327
      9-27-36/37-45-60 Alfa Aesar B20327
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20327
      GHS07; GHS09 Novochemy [NC-46197]
      H332; H403 Novochemy [NC-46197]
      IRRITANT Matrix Scientific 099886
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-46197]
      R52/2404 Novochemy [NC-46197]
      Warning Novochemy [NC-46197]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20327
  • Gas Chromatography
    • Retention Index (Kovats):

      1892 (estimated with error: 89) NIST Spectra mainlib_248940, replib_117343, replib_121507, replib_378619
    • Retention Index (Normal Alkane):

      1809.5 (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: 527208; 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
      1834.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 110 0C (1 min) ^ 15 0C/min -> 190 0C ^ 3 0C/min -> 270 0C (50 min); CAS no: 527208; Active phase: DB-5; Data type: Normal alkane RI; Authors: Hopper, M.L., Analysis of organochlorine presticide residues using simultaneous injection of two capillary columns with electron capture and electrolytic conductivity detectors, J. Ass. Offic. Anal. Chem, 74(6), 1991, 974-981.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 335.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 156.9±26.5 °C
Index of Refraction: 1.646
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2266.61
ACD/KOC (pH 5.5): 8777.58
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2266.61
ACD/KOC (pH 7.4): 8777.58
Polar Surface Area: 26 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 151.5±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) =  4.30
    Log Kow (Exper. database match) =  4.82
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-006  (Modified Grain method)
    MP  (exp database):  235 deg C
    Subcooled liquid VP: 0.000642 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):  1.485
       log Kow used: 4.82 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.586 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-007  atm-m3/mole
   Group Method:   9.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.229E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (exp database)
  Log Kaw used:  -4.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5246
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4448  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5298  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2041
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4531
 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):  0.0856 Pa (0.000642 mm Hg)
  Log Koa (Koawin est  ): 9.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E-005 
       Octanol/air (Koa) model:  0.000933 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00126 
       Mackay model           :  0.0028 
       Octanol/air (Koa) model:  0.0695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3259 E-12 cm3/molecule-sec
      Half-Life =     8.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    96.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  564.8
      Log Koc:  2.752 

 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 = 3.011 (BCF = 1027)
       log Kow used: 4.82 (expkow database)

 Volatilization from Water:
    Henry LC:  9.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      980.8  hours   (40.87 days)
    Half-Life from Model Lake : 1.084E+004  hours   (451.5 days)

 Removal In Wastewater Treatment:
    Total removal:              71.20  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.55  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.309           194          1000       
   Water     4.46            4.32e+003    1000       
   Soil      80.8            8.64e+003    1000       
   Sediment  14.4            3.89e+004    0          
     Persistence Time: 6.1e+003 hr




                    

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