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Search term: 113571-15-6 (Found by approved synonym)
ChemSpider 2D Image | 4,6-DIBROMO-2,3-DICHLOROANILINE | C6H3Br2Cl2N

4,6-DIBROMO-2,3-DICHLOROANILINE

  • Molecular FormulaC6H3Br2Cl2N
  • Average mass319.809 Da
  • Monoisotopic mass316.800903 Da
  • ChemSpider ID2057247

More details:

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

113571-15-6 [RN]
4,6-Dibrom-2,3-dichloranilin [German] [ACD/IUPAC Name]
4,6-Dibromo-2,3-dichloroaniline [French] [ACD/IUPAC Name]
4,6-DIBROMO-2,3-DICHLOROANILINE [ACD/IUPAC Name]
Benzenamine, 4,6-dibromo-2,3-dichloro- [ACD/Index Name]
MFCD00052815 [MDL number]
(4,6-dibromo-2,3-dichlorophenyl)amine
[113571-15-6] [RN]
2-((furan-2-ylmethyl)thio)ethanamine
4,6-bis(bromanyl)-2,3-bis(chloranyl)aniline
More...

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

569259_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00159431 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 316.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 145.3±26.5 °C
Index of Refraction: 1.676
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 460.21
ACD/KOC (pH 5.5): 2803.80
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 460.21
ACD/KOC (pH 7.4): 2803.80
Polar Surface Area: 26 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 148.0±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000464 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):  2.709
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-007  atm-m3/mole
   Group Method:   2.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.615E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -5.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2240
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6723  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6402  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0429
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3417
 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):  0.0619 Pa (0.000464 mm Hg)
  Log Koa (Koawin est  ): 9.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-005 
       Octanol/air (Koa) model:  0.000511 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00175 
       Mackay model           :  0.00386 
       Octanol/air (Koa) model:  0.0392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2600 E-12 cm3/molecule-sec
      Half-Life =    41.138 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00281 (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 = 2.492 (BCF = 310.2)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3823  hours   (159.3 days)
    Half-Life from Model Lake : 4.186E+004  hours   (1744 days)

 Removal In Wastewater Treatment:
    Total removal:              37.36  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.257           987          1000       
   Water     4.92            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  3.13            3.89e+004    0          
     Persistence Time: 6.28e+003 hr

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