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Search term: MF = 'C_{8}H_{6}BrCl_{2}NO'
ChemSpider 2D Image | 1-(4-Amino-3,5-dichlorophenyl)-2-bromoethanone | C8H6BrCl2NO

1-(4-Amino-3,5-dichlorophenyl)-2-bromoethanone

  • Molecular FormulaC8H6BrCl2NO
  • Average mass282.949 Da
  • Monoisotopic mass280.900970 Da
  • ChemSpider ID2283943

More details:

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

1-(4-Amino-3,5-dichlorophenyl)-2-bromoethanone [ACD/IUPAC Name]
1-(4-Amino-3,5-dichlorophényl)-2-bromoéthanone [French] [ACD/IUPAC Name]
1-(4-Amino-3,5-dichlorphenyl)-2-bromethanon [German] [ACD/IUPAC Name]
253-367-6 [EINECS]
37148-47-3 [RN]
Ethanone, 1-(4-amino-3,5-dichlorophenyl)-2-bromo- [ACD/Index Name]
[37148-47-3] [RN]
1-(4-amino-3,5-dichlorophenyl)-2-bromoethan-1-one
1-(4-Amino-3,5-dichloro-phenyl)-2-bromo-ethanone
2-[(2,2-Dimethyl-4-oxo-3,4-dihydro-2H-7-chromenyl)oxy]acetonitrile
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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: 396.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 193.6±27.9 °C
    Index of Refraction: 1.644
    Molar Refractivity: 58.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.48
    ACD/KOC (pH 5.5): 909.58
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.48
    ACD/KOC (pH 7.4): 909.58
    Polar Surface Area: 43 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 160.3±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000132 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):  140.5
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1156.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-010  atm-m3/mole
   Group Method:   9.74E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.630E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -8.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0251
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0322  (months      )
   Biowin4 (Primary Survey Model) :   3.0136  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0053
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4440
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 10.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  0.00673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.35 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8625 E-12 cm3/molecule-sec
      Half-Life =    12.402 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.04
      Log Koc:  1.820 

 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 = 0.300 (BCF = 1.993)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.011E+006  hours   (4.213E+004 days)
    Half-Life from Model Lake : 1.103E+007  hours   (4.596E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00587         298          1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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