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Search term: MF = 'C_{12}H_{8}BrClN_{2}O'
ChemSpider 2D Image | N-(5-Bromo-2-chloro-3-pyridinyl)benzamide | C12H8BrClN2O

N-(5-Bromo-2-chloro-3-pyridinyl)benzamide

  • Molecular FormulaC12H8BrClN2O
  • Average mass311.562 Da
  • Monoisotopic mass309.950836 Da
  • ChemSpider ID2078994

More details:

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

Benzamide, N-(5-bromo-2-chloro-3-pyridinyl)- [ACD/Index Name]
N-(5-Brom-2-chlor-3-pyridinyl)benzamid [German] [ACD/IUPAC Name]
N-(5-Bromo-2-chloro-3-pyridinyl)benzamide [ACD/IUPAC Name]
N-(5-Bromo-2-chloro-3-pyridinyl)benzamide [French] [ACD/IUPAC Name]
680217-16-7 [RN]
MFCD00833215 [MDL number]
N-(5-BROMO-2-CHLOROPYRIDIN-3-YL)BENZAMIDE
N1-(5-bromo-2-chloro-3-pyridyl)benzamide

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

ZINC00166783 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 320.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 147.5±27.9 °C
Index of Refraction: 1.678
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.91
ACD/KOC (pH 5.5): 1587.63
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.87
ACD/KOC (pH 7.4): 1587.27
Polar Surface Area: 42 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 189.7±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.27E-006 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):  26.45
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.619E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -8.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4901
   Biowin2 (Non-Linear Model)     :   0.0948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9217  (months      )
   Biowin4 (Primary Survey Model) :   3.2710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1088
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0572
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 11.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2105 E-12 cm3/molecule-sec
      Half-Life =     4.839 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  972.2
      Log Koc:  2.988 

 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 = 1.643 (BCF = 43.99)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.468E+007  hours   (1.445E+006 days)
    Half-Life from Model Lake : 3.783E+008  hours   (1.576E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.00028         116          1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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