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Search term: 219817-43-3 (Found by approved synonym)
ChemSpider 2D Image | 1-Bromo-3-chloro-5-nitrobenzene | C6H3BrClNO2

1-Bromo-3-chloro-5-nitrobenzene

  • Molecular FormulaC6H3BrClNO2
  • Average mass236.451 Da
  • Monoisotopic mass234.903564 Da
  • ChemSpider ID15997593

More details:

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

1-Brom-3-chlor-5-nitrobenzol [German] [ACD/IUPAC Name]
1-Bromo-3-chloro-5-nitrobenzene [ACD/IUPAC Name]
1-Bromo-3-chloro-5-nitrobenzène [French] [ACD/IUPAC Name]
219817-43-3 [RN]
Benzene, 1-bromo-3-chloro-5-nitro- [ACD/Index Name]
[219817-43-3] [RN]
1-bromo-3-chloro-5-nitro-benzene
1-Chloro-3-bromo-5-nitrobenzene
2,3-dichloro-1-oxidopyrazin-1-ium
3-bromo-5-chloro-1-nitrobenzene
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 268.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.6±3.0 kJ/mol
    Flash Point: 116.4±21.8 °C
    Index of Refraction: 1.619
    Molar Refractivity: 45.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 154.25
    ACD/KOC (pH 5.5): 1282.14
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 154.25
    ACD/KOC (pH 7.4): 1282.14
    Polar Surface Area: 46 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 129.4±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0015  (Modified Grain method)
    Subcooled liquid VP: 0.00505 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):  15.91
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-006  atm-m3/mole
   Group Method:   1.58E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.933E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -3.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0372
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1645  (months      )
   Biowin4 (Primary Survey Model) :   3.0794  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0187
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0665
 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):  0.673 Pa (0.00505 mm Hg)
  Log Koa (Koawin est  ): 6.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-006 
       Octanol/air (Koa) model:  2.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000161 
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  0.000171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0754 E-12 cm3/molecule-sec
      Half-Life =   141.769 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  500.5
      Log Koc:  2.699 

 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 = 1.876 (BCF = 75.13)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      58.55  hours   (2.44 days)
    Half-Life from Model Lake :      767.7  hours   (31.99 days)

 Removal In Wastewater Treatment:
    Total removal:              10.80  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.84  percent
    Total to Air:                0.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.16            3.4e+003     1000       
   Water     14              1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  0.827           1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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