ChemSpider 2D Image | 2-[(3-Bromo-4-biphenylyl)oxy]-1-(1-pyrrolidinyl)ethanone | C18H18BrNO2

2-[(3-Bromo-4-biphenylyl)oxy]-1-(1-pyrrolidinyl)ethanone

  • Molecular FormulaC18H18BrNO2
  • Average mass360.245 Da
  • Monoisotopic mass359.052094 Da
  • ChemSpider ID4142073

More details:






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

2-[(3-Brom-4-biphenylyl)oxy]-1-(1-pyrrolidinyl)ethanon [German] [ACD/IUPAC Name]
2-[(3-Bromo-4-biphenylyl)oxy]-1-(1-pyrrolidinyl)ethanone [ACD/IUPAC Name]
2-[(3-Bromo-4-biphénylyl)oxy]-1-(1-pyrrolidinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[(3-bromo[1,1'-biphenyl]-4-yl)oxy]-1-(1-pyrrolidinyl)- [ACD/Index Name]
1-{[(3-bromo-4-biphenylyl)oxy]acetyl}pyrrolidine
1-{[(3-bromobiphenyl-4-yl)oxy]acetyl}pyrrolidine
2-(2-bromo-4-phenylphenoxy)-1-pyrrolidin-1-ylethanone
2-(2-bromo-4-phenylphenoxy)-1-pyrrolidinylethan-1-one
2-(3-Bromo-biphenyl-4-yloxy)-1-pyrrolidin-1-yl-ethanone
2-[(3-bromo[1,1'-biphenyl]-4-yl)oxy]-1-(1-pyrrolidinyl)-1-ethanone
More...

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

AN-329/43385606 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 512.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.7±28.7 °C
    Index of Refraction: 1.604
    Molar Refractivity: 89.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 876.65
    ACD/KOC (pH 5.5): 4447.09
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 876.65
    ACD/KOC (pH 7.4): 4447.09
    Polar Surface Area: 30 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 260.9±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) =  4.28
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  459.23  (Adapted Stein & Brown method)
        Melting Pt (deg C):  186.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.01E-009  (Modified Grain method)
        Subcooled liquid VP: 2.9E-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):  1.188
           log Kow used: 4.28 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.8332 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.93E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.398E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.28  (KowWin est)
      Log Kaw used:  -8.794  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.074
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9358
       Biowin2 (Non-Linear Model)     :   0.9504
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1767  (months      )
       Biowin4 (Primary Survey Model) :   3.4619  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3231
       Biowin6 (MITI Non-Linear Model):   0.1386
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5531
     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):  3.87E-005 Pa (2.9E-007 mm Hg)
      Log Koa (Koawin est  ): 13.074
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0776 
           Octanol/air (Koa) model:  2.91 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.737 
           Mackay model           :  0.861 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  34.0096 E-12 cm3/molecule-sec
          Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.774 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.264E+004
          Log Koc:  4.630 
    
     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 = 2.596 (BCF = 394.2)
           log Kow used: 4.28 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.828E+007  hours   (1.178E+006 days)
        Half-Life from Model Lake : 3.085E+008  hours   (1.285E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              44.19  percent
        Total biodegradation:        0.43  percent
        Total sludge adsorption:    43.76  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       0.000856        7.55         1000       
       Water     8.11            1.44e+003    1000       
       Soil      87.1            2.88e+003    1000       
       Sediment  4.78            1.3e+004     0          
         Persistence Time: 2.99e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement