ChemSpider 2D Image | N-[1-(4-Bromo-2,5-dimethoxyphenyl)-2-propanyl]-4-phenyl-1-butanamine | C21H28BrNO2

N-[1-(4-Bromo-2,5-dimethoxyphenyl)-2-propanyl]-4-phenyl-1-butanamine

  • Molecular FormulaC21H28BrNO2
  • Average mass406.357 Da
  • Monoisotopic mass405.130341 Da
  • ChemSpider ID8606862

More details:






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

Benzenebutanamine, N-[2-(4-bromo-2,5-dimethoxyphenyl)-1-methylethyl]- [ACD/Index Name]
N-[1-(4-Brom-2,5-dimethoxyphenyl)-2-propanyl]-4-phenyl-1-butanamin [German] [ACD/IUPAC Name]
N-[1-(4-Bromo-2,5-dimethoxyphenyl)-2-propanyl]-4-phenyl-1-butanamine [ACD/IUPAC Name]
N-[1-(4-Bromo-2,5-diméthoxyphényl)-2-propanyl]-4-phényl-1-butanamine [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 498.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.5±28.7 °C
Index of Refraction: 1.551
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 7.55
ACD/KOC (pH 5.5): 19.70
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 32.60
ACD/KOC (pH 7.4): 85.04
Polar Surface Area: 30 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 338.9±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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-008  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  0.08764
       log Kow used: 6.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -7.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0988
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9457  (months      )
   Biowin4 (Primary Survey Model) :   3.1733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1387
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3494
 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):  8.93E-005 Pa (6.7E-007 mm Hg)
  Log Koa (Koawin est  ): 14.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0336 
       Octanol/air (Koa) model:  27.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.548 
       Mackay model           :  0.729 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.9369 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.475E+005
      Log Koc:  5.541 

 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 = 4.270 (BCF = 1.861e+004)
       log Kow used: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.894E+006  hours   (7.894E+004 days)
    Half-Life from Model Lake : 2.067E+007  hours   (8.611E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.36  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  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       0.00321         2.11         1000       
   Water     1.7             1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  54.7            1.3e+004     0          
     Persistence Time: 5.52e+003 hr




                    

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