Found 4946 results

Search term: MF = 'C_{16}H_{17}BrN_{2}O'
ChemSpider 2D Image | 5-Bromo-N-[1-(4-ethylphenyl)ethyl]nicotinamide | C16H17BrN2O

5-Bromo-N-[1-(4-ethylphenyl)ethyl]nicotinamide

  • Molecular FormulaC16H17BrN2O
  • Average mass333.223 Da
  • Monoisotopic mass332.052429 Da
  • ChemSpider ID524732

More details:

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

3-Pyridinecarboxamide, 5-bromo-N-[1-(4-ethylphenyl)ethyl]- [ACD/Index Name]
5-Brom-N-[1-(4-ethylphenyl)ethyl]nicotinamid [German] [ACD/IUPAC Name]
5-Bromo-N-[1-(4-ethylphenyl)ethyl]nicotinamide [ACD/IUPAC Name]
5-Bromo-N-[1-(4-éthylphényl)éthyl]nicotinamide [French] [ACD/IUPAC Name]
(5-bromo(3-pyridyl))-N-[(4-ethylphenyl)ethyl]carboxamide
431994-53-5 [RN]
5-bromo-N-[1-(4-ethylphenyl)ethyl]pyridine-3-carboxamide
MFCD02625843
Pyridine-3-carboxamide, 5-bromo-N-[1-(4-ethylphenyl)ethyl]-

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

A2545/0108304 [DBID]
EU-0019313 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 470.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.2±28.7 °C
Index of Refraction: 1.590
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 365.49
ACD/KOC (pH 5.5): 2377.42
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 365.51
ACD/KOC (pH 7.4): 2377.52
Polar Surface Area: 42 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 250.0±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-009  (Modified Grain method)
    Subcooled liquid VP: 3.9E-007 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):  2.616
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.183E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -10.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5888
   Biowin2 (Non-Linear Model)     :   0.1454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9835  (months      )
   Biowin4 (Primary Survey Model) :   3.3316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0264
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0066
 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):  5.2E-005 Pa (3.9E-007 mm Hg)
  Log Koa (Koawin est  ): 14.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.676 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6512 E-12 cm3/molecule-sec
      Half-Life =     0.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.523E+004
      Log Koc:  4.402 

 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 = 2.433 (BCF = 271.2)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.685E+009  hours   (1.119E+008 days)
    Half-Life from Model Lake : 2.929E+010  hours   (1.221E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       7.2e-006        12.4         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

Click to predict properties on the Chemicalize site


Advertisement