ChemSpider 2D Image | 2,3,5,6-TETRACHLOROANILINE | C6H3Cl4N

2,3,5,6-TETRACHLOROANILINE

  • Molecular FormulaC6H3Cl4N
  • Average mass230.907 Da
  • Monoisotopic mass228.901962 Da
  • ChemSpider ID17936

More details:

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

2,3,5,6-Tetrachloranilin [German] [ACD/IUPAC Name]
2,3,5,6-TETRACHLOROANILINE [ACD/IUPAC Name]
2,3,5,6-Tétrachloroaniline [French] [ACD/IUPAC Name]
222-461-9 [EINECS]
3481-20-7 [RN]
Aniline, 2,3,5,6-tetrachloro- (8CI)
Benzenamine, 2,3,5,6-tetrachloro- [ACD/Index Name]
Benzenamine, 2,3,5,6-tetrachloro- (9CI)
ZR BG CG EG FG [WLN]
"2,3,5,6-TETRACHLOROANILINE"
More...

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

48A7XFF90T [DBID]
34476_RIEDEL [DBID]
MFCD00007659 [DBID]
NSC 29028 [DBID]
NSC29028 [DBID]
UNII:48A7XFF90T [DBID]
UNII-48A7XFF90T [DBID]
ZINC00152558 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1712 (estimated with error: 89) NIST Spectra mainlib_292085, replib_235582, replib_378670

    • Retention Index (Normal Alkane):

      1587.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 3481207; 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, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 299.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.7±25.9 °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: 4.27
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 960.99
ACD/KOC (pH 5.5): 4749.30
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 960.99
ACD/KOC (pH 7.4): 4749.30
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) =  4.10
       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):  0.000347  (Modified Grain method)
    MP  (exp database):  106-108 deg C
    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):  9.485
       log Kow used: 4.10 (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]:  1.112E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (exp database)
  Log Kaw used:  -4.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.730
      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  ): 8.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  0.000132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000378 
       Mackay model           :  0.000837 
       Octanol/air (Koa) model:  0.0104 

 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 = 2.457 (BCF = 286.4)
       log Kow used: 4.10 (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:              34.86  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.46  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       0.278           56.5         1000       
   Water     6.08            4.32e+003    1000       
   Soil      90.2            8.64e+003    1000       
   Sediment  3.4             3.89e+004    0          
     Persistence Time: 4.85e+003 hr

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