ChemSpider 2D Image | 2,3,4,5-TETRACHLOROANILINE | C6H3Cl4N

2,3,4,5-TETRACHLOROANILINE

  • Molecular FormulaC6H3Cl4N
  • Average mass230.907 Da
  • Monoisotopic mass228.901962 Da
  • ChemSpider ID11956

More details:






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

2,3,4,5-Tetrachloranilin [German] [ACD/IUPAC Name]
2,3,4,5-TETRACHLOROANILINE [ACD/IUPAC Name]
2,3,4,5-Tétrachloroaniline [French] [ACD/IUPAC Name]
2,3,4,5-Tetrachloroaniline solution
2,3,4,5-Tetrachlorobenzenamine
200-835-2 [EINECS]
211-216-1 [EINECS]
634-83-3 [RN]
Benzenamine, 2,3,4,5-tetrachloro- [ACD/Index Name]
MFCD00007658 [MDL number]
More...

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

33657_RIEDEL [DBID]
AI3-18219 [DBID]
BAS 00071767 [DBID]
BRN 1618864 [DBID]
CCRIS 5936 [DBID]
CHEBI:36696 [DBID]
HSDB 4269 [DBID]
NCGC00090896-01 [DBID]
NCIOpen2_004420 [DBID]
NSC 78934 [DBID]
More...
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1712 (estimated with error: 89) NIST Spectra mainlib_235581, replib_32893, replib_134371
    • Retention Index (Normal Alkane):

      1734.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 634833; 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

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

Density: 1.7±0.1 g/cm3
Boiling Point: 325.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 150.7±26.5 °C
Index of Refraction: 1.637
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 813.23
ACD/KOC (pH 5.5): 4214.37
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 813.24
ACD/KOC (pH 7.4): 4214.38
Polar Surface Area: 26 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 139.5±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) =  3.65
    Log Kow (Exper. database match) =  4.27
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000557  (Modified Grain method)
    Subcooled liquid VP: 0.00215 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):  6.79
       log Kow used: 4.27 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-007  atm-m3/mole
   Group Method:   1.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.492E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (exp database)
  Log Kaw used:  -4.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3258
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7275  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7449  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0996
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1463
 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):  0.287 Pa (0.00215 mm Hg)
  Log Koa (Koawin est  ): 8.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  0.000195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000378 
       Mackay model           :  0.000837 
       Octanol/air (Koa) model:  0.0154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5411 E-12 cm3/molecule-sec
      Half-Life =     2.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000607 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  334.6
      Log Koc:  2.525 

 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 = 2.588 (BCF = 387.2)
       log Kow used: 4.27 (expkow database)

 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        782  hours   (32.58 days)
    Half-Life from Model Lake :       8658  hours   (360.8 days)

 Removal In Wastewater Treatment:
    Total removal:              43.68  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.271           56.5         1000       
   Water     5.83            4.32e+003    1000       
   Soil      88.9            8.64e+003    1000       
   Sediment  5.03            3.89e+004    0          
     Persistence Time: 4.97e+003 hr




                    

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