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Search term: MF = 'C_{8}H_{6}BrCl_{2}NO'
ChemSpider 2D Image | 2-Bromo-N-(3,4-dichlorophenyl)acetamide | C8H6BrCl2NO

2-Bromo-N-(3,4-dichlorophenyl)acetamide

  • Molecular FormulaC8H6BrCl2NO
  • Average mass282.949 Da
  • Monoisotopic mass280.900970 Da
  • ChemSpider ID2658585

More details:

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

22303-31-7 [RN]
2-Brom-N-(3,4-dichlorphenyl)acetamid [German] [ACD/IUPAC Name]
2-Bromo-N-(3,4-dichlorophenyl)acetamide [ACD/IUPAC Name]
2-Bromo-N-(3,4-dichlorophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-bromo-N-(3,4-dichlorophenyl)- [ACD/Index Name]
acetamide, 2-bromo-N-(3,4-dichlorophenyl)
N-(3,4-dichlorophenyl)-2-bromoacetamide

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

MFCD02974353 [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: 405.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.0±28.7 °C
Index of Refraction: 1.648
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.32
ACD/KOC (pH 5.5): 1335.69
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.28
ACD/KOC (pH 7.4): 1335.35
Polar Surface Area: 29 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 159.6±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-006  (Modified Grain method)
    Subcooled liquid VP: 2.4E-005 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):  37.66
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -7.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4120
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1354  (months      )
   Biowin4 (Primary Survey Model) :   3.3496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1801
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4376
 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):  0.0032 Pa (2.4E-005 mm Hg)
  Log Koa (Koawin est  ): 10.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  0.0177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0328 
       Mackay model           :  0.0698 
       Octanol/air (Koa) model:  0.586 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7464 E-12 cm3/molecule-sec
      Half-Life =     3.895 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  197.2
      Log Koc:  2.295 

 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 = 1.655 (BCF = 45.19)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.525E+006  hours   (1.052E+005 days)
    Half-Life from Model Lake : 2.755E+007  hours   (1.148E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.00204         93.5         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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