ChemSpider 2D Image | {4-[(4-Bromophenoxy)methyl]phenyl}(1-pyrrolidinyl)methanone | C18H18BrNO2

{4-[(4-Bromophenoxy)methyl]phenyl}(1-pyrrolidinyl)methanone

  • Molecular FormulaC18H18BrNO2
  • Average mass360.245 Da
  • Monoisotopic mass359.052094 Da
  • ChemSpider ID1098356

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

{4-[(4-Bromophenoxy)methyl]phenyl}(1-pyrrolidinyl)methanone [ACD/IUPAC Name]
{4-[(4-Bromophénoxy)méthyl]phényl}(1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
{4-[(4-Bromphenoxy)methyl]phenyl}(1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-[(4-bromophenoxy)methyl]phenyl]-1-pyrrolidinyl- [ACD/Index Name]
[4-(4-Bromo-phenoxymethyl)-phenyl]-pyrrolidin-1-yl-methanone
[4-[(4-bromophenoxy)methyl]phenyl]-pyrrolidin-1-ylmethanone
1-[4-(4-BROMOPHENOXYMETHYL)BENZOYL]PYRROLIDINE
1-{4-[(4-Bromophenoxy)methyl]benzoyl}
1-{4-[(4-bromophenoxy)methyl]benzoyl}pyrrolidine
4-[(4-bromophenoxy)methyl]phenyl pyrrolidinyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/43219909 [DBID]
ZINC01136545 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 502.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 257.8±25.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 640.75
    ACD/KOC (pH 5.5): 3553.30
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 640.75
    ACD/KOC (pH 7.4): 3553.30
    Polar Surface Area: 30 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 257.7±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):  445.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  179.49  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.6E-008  (Modified Grain method)
        Subcooled liquid VP: 6.48E-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):  1.195
           log Kow used: 4.28 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.79481 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.58E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.347E-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:  -9.190  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.470
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8078
       Biowin2 (Non-Linear Model)     :   0.7604
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1547  (months      )
       Biowin4 (Primary Survey Model) :   3.4570  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2180
       Biowin6 (MITI Non-Linear Model):   0.0846
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8046
     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):  8.64E-005 Pa (6.48E-007 mm Hg)
      Log Koa (Koawin est  ): 13.470
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0347 
           Octanol/air (Koa) model:  7.24 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.556 
           Mackay model           :  0.735 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  39.1152 E-12 cm3/molecule-sec
          Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.281 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.646 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.707E+004
          Log Koc:  4.232 
    
     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 = 2.593 (BCF = 391.9)
           log Kow used: 4.28 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.033E+007  hours   (2.931E+006 days)
        Half-Life from Model Lake : 7.673E+008  hours   (3.197E+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       0.000191        6.56         1000       
       Water     8.1             1.44e+003    1000       
       Soil      87.1            2.88e+003    1000       
       Sediment  4.77            1.3e+004     0          
         Persistence Time: 3e+003 hr
    
    
    
    
                        

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