ChemSpider 2D Image | 1-(1,1'-BIPHENYL)-4-YL-3-(4-SEC-BUTYLANILINO)-1-PROPANONE | C25H27NO

1-(1,1'-BIPHENYL)-4-YL-3-(4-SEC-BUTYLANILINO)-1-PROPANONE

  • Molecular FormulaC25H27NO
  • Average mass357.488 Da
  • Monoisotopic mass357.209259 Da
  • ChemSpider ID3274804

More details:






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

1-(1,1'-BIPHENYL)-4-YL-3-(4-SEC-BUTYLANILINO)-1-PROPANONE
1-(4-Biphenylyl)-3-[(4-sec-butylphenyl)amino]-1-propanon [German] [ACD/IUPAC Name]
1-(4-Biphenylyl)-3-[(4-sec-butylphenyl)amino]-1-propanone [ACD/IUPAC Name]
1-(4-Biphénylyl)-3-[(4-sec-butylphényl)amino]-1-propanone [French] [ACD/IUPAC Name]
1-[1,1'-biphenyl]-4-yl-3-(4-sec-butylanilino)-1-propanone
1-Propanone, 1-[1,1'-biphenyl]-4-yl-3-[[4-(1-methylpropyl)phenyl]amino]- [ACD/Index Name]
MFCD03932023 [MDL number]
1-[1,1'-biphenyl]-4-yl-3-[4-(sec-butyl)anilino]-1-propanone
1-{[1,1'-biphenyl]-4-yl}-3-{[4-(butan-2-yl)phenyl]amino}propan-1-one
882748-24-5 [RN]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 540.6±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 164.2±28.3 °C
    Index of Refraction: 1.597
    Molar Refractivity: 113.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.71
    ACD/LogD (pH 5.5): 6.24
    ACD/BCF (pH 5.5): 30729.91
    ACD/KOC (pH 5.5): 53604.86
    ACD/LogD (pH 7.4): 6.32
    ACD/BCF (pH 7.4): 37396.43
    ACD/KOC (pH 7.4): 65233.87
    Polar Surface Area: 29 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 333.2±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) =  6.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  487.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  194.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.32E-010  (Modified Grain method)
        Subcooled liquid VP: 5.68E-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):  0.01131
           log Kow used: 6.67 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.016968 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.47E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.876E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.67  (KowWin est)
      Log Kaw used:  -8.221  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.891
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5332
       Biowin2 (Non-Linear Model)     :   0.1139
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1989  (months      )
       Biowin4 (Primary Survey Model) :   3.1377  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1452
       Biowin6 (MITI Non-Linear Model):   0.0065
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0186
     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):  7.57E-006 Pa (5.68E-008 mm Hg)
      Log Koa (Koawin est  ): 14.891
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.396 
           Octanol/air (Koa) model:  191 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.935 
           Mackay model           :  0.969 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  96.4160 E-12 cm3/molecule-sec
          Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.331 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.997E+005
          Log Koc:  5.477 
    
     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 = 3.593 (BCF = 3920)
           log Kow used: 6.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.531E+006  hours   (3.138E+005 days)
        Half-Life from Model Lake : 8.215E+007  hours   (3.423E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.63  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.85  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       0.00552         2.66         1000       
       Water     1.52            1.44e+003    1000       
       Soil      41.6            2.88e+003    1000       
       Sediment  56.9            1.3e+004     0          
         Persistence Time: 5.58e+003 hr
    
    
    
    
                        

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