ChemSpider 2D Image | N-(4-Bromophenyl)-4-phenyltetrahydro-2H-pyran-4-carboxamide | C18H18BrNO2

N-(4-Bromophenyl)-4-phenyltetrahydro-2H-pyran-4-carboxamide

  • Molecular FormulaC18H18BrNO2
  • Average mass360.245 Da
  • Monoisotopic mass359.052094 Da
  • ChemSpider ID982669

More details:






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

2H-Pyran-4-carboxamide, N-(4-bromophenyl)tetrahydro-4-phenyl- [ACD/Index Name]
N-(4-Bromophenyl)-4-phenyltetrahydro-2H-pyran-4-carboxamide [ACD/IUPAC Name]
N-(4-Bromophényl)-4-phényltétrahydro-2H-pyrane-4-carboxamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)-4-phenyltetrahydro-2H-pyran-4-carboxamid [German] [ACD/IUPAC Name]
431984-51-9 [RN]
4-Phenyl-tetrahydro-pyran-4-carboxylic acid (4-bromo-phenyl)-amide
Benzoic acid, 4-(aminomethyl)- (9CI)
N-(4-bromophenyl)-4-phenyloxane-4-carboxamide

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

BAS 03427920 [DBID]
ZINC00912174 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 529.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.1±30.1 °C
    Index of Refraction: 1.628
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 956.03
    ACD/KOC (pH 5.5): 4731.76
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 956.03
    ACD/KOC (pH 7.4): 4731.76
    Polar Surface Area: 38 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 254.9±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) =  4.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  480.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  203.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
        Subcooled liquid VP: 8.27E-008 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):  1.441
           log Kow used: 4.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10.074 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.02E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.520E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.18  (KowWin est)
      Log Kaw used:  -10.908  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.088
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2726
       Biowin2 (Non-Linear Model)     :   0.0116
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0141  (months      )
       Biowin4 (Primary Survey Model) :   3.2216  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1558
       Biowin6 (MITI Non-Linear Model):   0.0404
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4440
     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):  1.1E-005 Pa (8.27E-008 mm Hg)
      Log Koa (Koawin est  ): 15.088
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.272 
           Octanol/air (Koa) model:  301 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.908 
           Mackay model           :  0.956 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  47.3683 E-12 cm3/molecule-sec
          Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.710 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2904
          Log Koc:  3.463 
    
     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 = 2.520 (BCF = 331.1)
           log Kow used: 4.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  3.68E+009  hours   (1.533E+008 days)
        Half-Life from Model Lake : 4.014E+010  hours   (1.673E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              38.89  percent
        Total biodegradation:        0.39  percent
        Total sludge adsorption:    38.50  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       2.13e-005       5.42         1000       
       Water     8.25            1.44e+003    1000       
       Soil      87.9            2.88e+003    1000       
       Sediment  3.83            1.3e+004     0          
         Persistence Time: 2.97e+003 hr
    
    
    
    
                        

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