ChemSpider 2D Image | 2-(4-Bromo-3,5-dimethylphenoxy)-N-(4-pyridinyl)acetamide | C15H15BrN2O2

2-(4-Bromo-3,5-dimethylphenoxy)-N-(4-pyridinyl)acetamide

  • Molecular FormulaC15H15BrN2O2
  • Average mass335.196 Da
  • Monoisotopic mass334.031677 Da
  • ChemSpider ID702845

More details:

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

2-(4-Brom-3,5-dimethylphenoxy)-N-(4-pyridinyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Bromo-3,5-dimethylphenoxy)-N-(4-pyridinyl)acetamide [ACD/IUPAC Name]
2-(4-Bromo-3,5-diméthylphénoxy)-N-(4-pyridinyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-bromo-3,5-dimethylphenoxy)-N-4-pyridinyl- [ACD/Index Name]
2-(4-bromo-3,5-dimethyl-phenoxy)-N-(4-pyridyl)acetamide
2-(4-bromo-3,5-dimethylphenoxy)-N-4-pyridinylacetamide

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

MLS000534662 [DBID]
SMR000142079 [DBID]
ZINC00311466 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 543.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.6±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 90.04
ACD/KOC (pH 5.5): 642.62
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 257.40
ACD/KOC (pH 7.4): 1837.06
Polar Surface Area: 51 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 232.9±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-009  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  2.026
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  294.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.143E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7745
   Biowin2 (Non-Linear Model)     :   0.7363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8462  (months      )
   Biowin4 (Primary Survey Model) :   3.3374  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3517
   Biowin6 (MITI Non-Linear Model):   0.1057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2028
 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):  3.4E-005 Pa (2.55E-007 mm Hg)
  Log Koa (Koawin est  ): 15.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.761 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9061 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2983
      Log Koc:  3.475 

 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 = 2.523 (BCF = 333.2)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.933E+009  hours   (3.722E+008 days)
    Half-Life from Model Lake : 9.745E+010  hours   (4.06E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       3.03e-006       5.25         1000       
   Water     8.23            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.91            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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