ChemSpider 2D Image | 4,4-Diphenyl-N-(1-phenyl-2-propanyl)-3-buten-1-amine | C25H27N

4,4-Diphenyl-N-(1-phenyl-2-propanyl)-3-buten-1-amine

  • Molecular FormulaC25H27N
  • Average mass341.489 Da
  • Monoisotopic mass341.214355 Da
  • ChemSpider ID8512852

More details:

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

4,4-Diphenyl-N-(1-phenyl-2-propanyl)-3-buten-1-amin [German] [ACD/IUPAC Name]
4,4-Diphenyl-N-(1-phenyl-2-propanyl)-3-buten-1-amine [ACD/IUPAC Name]
4,4-Diphényl-N-(1-phényl-2-propanyl)-3-butén-1-amine [French] [ACD/IUPAC Name]
Benzeneethanamine, N-(4,4-diphenyl-3-buten-1-yl)-α-methyl- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 499.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 232.6±20.9 °C
Index of Refraction: 1.586
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 21.01
ACD/KOC (pH 5.5): 41.54
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 163.53
ACD/KOC (pH 7.4): 323.25
Polar Surface Area: 12 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 332.8±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-008  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  0.398
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.874E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -6.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1777
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1482
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1523
 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):  6.15E-005 Pa (4.61E-007 mm Hg)
  Log Koa (Koawin est  ): 12.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  1.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.7520 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.567E+007
      Log Koc:  7.195 

 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 = 4.035 (BCF = 1.084e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.308E+005  hours   (5451 days)
    Half-Life from Model Lake : 1.427E+006  hours   (5.947E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.00268         0.149        1000       
   Water     3.51            900          1000       
   Soil      33.9            1.8e+003     1000       
   Sediment  62.6            8.1e+003     0          
     Persistence Time: 2.61e+003 hr

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