ChemSpider 2D Image | 2-(4-Bromophenoxy)-N-[4-(1-naphthyl)-1,3-thiazol-2-yl]propanamide | C22H17BrN2O2S

2-(4-Bromophenoxy)-N-[4-(1-naphthyl)-1,3-thiazol-2-yl]propanamide

  • Molecular FormulaC22H17BrN2O2S
  • Average mass453.352 Da
  • Monoisotopic mass452.019409 Da
  • ChemSpider ID3408448

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

2-(4-Bromophenoxy)-N-[4-(1-naphthyl)-1,3-thiazol-2-yl]propanamide [ACD/IUPAC Name]
2-(4-Bromophénoxy)-N-[4-(1-naphtyl)-1,3-thiazol-2-yl]propanamide [French] [ACD/IUPAC Name]
2-(4-Bromphenoxy)-N-[4-(1-naphthyl)-1,3-thiazol-2-yl]propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(4-bromophenoxy)-N-[4-(1-naphthalenyl)-2-thiazolyl]- [ACD/Index Name]
(2R)-2-(4-bromophenoxy)-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide
2-(4-bromophenoxy)-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide
2-(4-Bromo-phenoxy)-N-(4-naphthalen-1-yl-thiazol-2-yl)-propionamide
2-(4-bromophenoxy)-N-(4-naphthyl(1,3-thiazol-2-yl))propanamide
2-(4-bromophenoxy)-N-[4-(naphthalen-1-yl)-1,3-thiazol-2-yl]propanamide
664978-13-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15604645 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.697
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.74
    ACD/LogD (pH 5.5): 5.97
    ACD/BCF (pH 5.5): 20129.35
    ACD/KOC (pH 5.5): 41817.03
    ACD/LogD (pH 7.4): 5.78
    ACD/BCF (pH 7.4): 13001.23
    ACD/KOC (pH 7.4): 27008.97
    Polar Surface Area: 79 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 306.1±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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-014  (Modified Grain method)
    Subcooled liquid VP: 2.53E-011 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):  0.002101
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.562E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -13.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7634
   Biowin2 (Non-Linear Model)     :   0.4583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9490  (months      )
   Biowin4 (Primary Survey Model) :   3.3227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0996
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9444
 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):  3.37E-009 Pa (2.53E-011 mm Hg)
  Log Koa (Koawin est  ): 20.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  889 
       Octanol/air (Koa) model:  7.62E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3660 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.188E+005
      Log Koc:  5.622 

 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 = 4.556 (BCF = 3.598e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.339E+012  hours   (9.745E+010 days)
    Half-Life from Model Lake : 2.552E+013  hours   (1.063E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       7.83e-005       4.72         1000       
   Water     1.36            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  55.1            1.3e+004     0          
     Persistence Time: 6.04e+003 hr

    Click to predict properties on the Chemicalize site


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