ChemSpider 2D Image | (4'-{[Allyl(methyl)amino]methyl}-4-biphenylyl)(4-bromophenyl)methanone | C24H22BrNO

(4'-{[Allyl(methyl)amino]methyl}-4-biphenylyl)(4-bromophenyl)methanone

  • Molecular FormulaC24H22BrNO
  • Average mass420.342 Da
  • Monoisotopic mass419.088470 Da
  • ChemSpider ID393462

More details:






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

(4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1'-BIPHENYL-4-YL)(4-BROMOPHENYL)METHANONE
(4'-{[Allyl(methyl)amino]methyl}-4-biphenylyl)(4-bromophenyl)methanone [ACD/IUPAC Name]
(4'-{[Allyl(méthyl)amino]méthyl}-4-biphénylyl)(4-bromophényl)méthanone [French] [ACD/IUPAC Name]
(4'-{[Allyl(methyl)amino]methyl}-4-biphenylyl)(4-bromphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, (4-bromophenyl)[4'-[(methyl-2-propen-1-ylamino)methyl][1,1'-biphenyl]-4-yl]- [ACD/Index Name]
({4-[4-(4-bromobenzoyl)phenyl]phenyl}methyl)(methyl)(prop-2-en-1-yl)amine
[(4-{4-[(4-bromophenyl)carbonyl]phenyl}phenyl)methyl](methyl)(prop-2-en-1-yl)amine
CHEMBL65230
R01

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

Density: 1.3±0.1 g/cm3
Boiling Point: 513.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.3±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 76.81
ACD/KOC (pH 5.5): 189.12
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 3660.25
ACD/KOC (pH 7.4): 9012.05
Polar Surface Area: 20 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 333.7±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-010  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  0.07972
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067234 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -8.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2387
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8570  (months      )
   Biowin4 (Primary Survey Model) :   2.7775  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2274
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0573
 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):  3.2E-006 Pa (2.4E-008 mm Hg)
  Log Koa (Koawin est  ): 15.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  353 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.2709 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.076 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.889E+005
      Log Koc:  5.949 

 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 = 3.388 (BCF = 2445)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.811E+007  hours   (1.171E+006 days)
    Half-Life from Model Lake : 3.067E+008  hours   (1.278E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.0042          1.97         1000       
   Water     1.78            1.44e+003    1000       
   Soil      43.2            2.88e+003    1000       
   Sediment  55              1.3e+004     0          
     Persistence Time: 5.38e+003 hr




                    

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