ChemSpider 2D Image | N-(2-Bromophenyl)-2-cyano-3-(3-pyridinyl)propanamide | C15H12BrN3O

N-(2-Bromophenyl)-2-cyano-3-(3-pyridinyl)propanamide

  • Molecular FormulaC15H12BrN3O
  • Average mass330.179 Da
  • Monoisotopic mass329.016357 Da
  • ChemSpider ID2421237

More details:






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

3-Pyridinepropanamide, N-(2-bromophenyl)-α-cyano- [ACD/Index Name]
N-(2-Bromophenyl)-2-cyano-3-(3-pyridinyl)propanamide [ACD/IUPAC Name]
N-(2-Bromophényl)-2-cyano-3-(3-pyridinyl)propanamide [French] [ACD/IUPAC Name]
N-(2-Bromphenyl)-2-cyan-3-(3-pyridinyl)propanamid [German] [ACD/IUPAC Name]
[483359-39-3] [RN]
483359-39-3 [RN]
BS-5887
MFCD02744682
N-(2-Bromo-phenyl)-2-cyano-2-pyridin-3-ylmethyl-acetamide
N-(2-bromophenyl)-2-cyano-3-(pyridin-3-yl)propanamide
More...

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

ASN 03158223 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 569.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.1±30.1 °C
    Index of Refraction: 1.649
    Molar Refractivity: 79.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 66 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 219.4±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) =  2.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  489.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  207.46  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.05E-010  (Modified Grain method)
        Subcooled liquid VP: 5.2E-008 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):  516.5
           log Kow used: 2.61 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3923.5 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.43E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.089E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.61  (KowWin est)
      Log Kaw used:  -14.233  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.843
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8973
       Biowin2 (Non-Linear Model)     :   0.9487
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9079  (months      )
       Biowin4 (Primary Survey Model) :   3.2708  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0208
       Biowin6 (MITI Non-Linear Model):   0.0162
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1418
     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):  6.93E-006 Pa (5.2E-008 mm Hg)
      Log Koa (Koawin est  ): 16.843
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.433 
           Octanol/air (Koa) model:  1.71E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.94 
           Mackay model           :  0.972 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.4608 E-12 cm3/molecule-sec
          Half-Life =     1.264 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    15.170 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2965
          Log Koc:  3.472 
    
     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 = 1.313 (BCF = 20.57)
           log Kow used: 2.61 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  7.44E+012  hours   (3.1E+011 days)
        Half-Life from Model Lake : 8.116E+013  hours   (3.382E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.45  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.34  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       1.93e-008       30.3         1000       
       Water     13.5            1.44e+003    1000       
       Soil      86.4            2.88e+003    1000       
       Sediment  0.143           1.3e+004     0          
         Persistence Time: 2.45e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement