ChemSpider 2D Image | 4,4-Diphenyl-1-butanamine | C16H19N

4,4-Diphenyl-1-butanamine

  • Molecular FormulaC16H19N
  • Average mass225.329 Da
  • Monoisotopic mass225.151749 Da
  • ChemSpider ID2283915

More details:

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

253-194-6 [EINECS]
36765-74-9 [RN]
4,4-Diphenyl-1-butanamin [German] [ACD/IUPAC Name]
4,4-Diphenyl-1-butanamine [ACD/IUPAC Name]
4,4-Diphényl-1-butanamine [French] [ACD/IUPAC Name]
4,4-Diphenylbutan-1-amine
Benzenebutanamine, δ-phenyl- [ACD/Index Name]
4,4-diphenylbutylamine
diphenylalkylamine (DPA), 6a

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

Density: 1.0±0.1 g/cm3
Boiling Point: 366.3±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 174.1±17.0 °C
Index of Refraction: 1.569
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.08
Polar Surface Area: 26 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 222.8±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000219 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):  245.4
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.736E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -5.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1049
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2957
   Biowin6 (MITI Non-Linear Model):   0.1807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4920
 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):  0.0292 Pa (0.000219 mm Hg)
  Log Koa (Koawin est  ): 8.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  0.000237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0037 
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.0186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1482 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.412E+004
      Log Koc:  4.974 

 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 = 2.119 (BCF = 131.5)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7578  hours   (315.8 days)
    Half-Life from Model Lake :  8.28E+004  hours   (3450 days)

 Removal In Wastewater Treatment:
    Total removal:              17.22  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.18            5.56         1000       
   Water     16.4            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  1.74            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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