ChemSpider 2D Image | 1-Phenyl-N-(1-phenyl-2-propanyl)-2-propanamine | C18H23N

1-Phenyl-N-(1-phenyl-2-propanyl)-2-propanamine

  • Molecular FormulaC18H23N
  • Average mass253.382 Da
  • Monoisotopic mass253.183044 Da
  • ChemSpider ID90234

More details:






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

1-Phenyl-N-(1-phenyl-2-propanyl)-2-propanamin [German] [ACD/IUPAC Name]
1-Phenyl-N-(1-phenyl-2-propanyl)-2-propanamine [ACD/IUPAC Name]
1-Phényl-N-(1-phényl-2-propanyl)-2-propanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, α-methyl-N-(1-methyl-2-phenylethyl)- [ACD/Index Name]
10509-86-1 [RN]
bis(1-phenylpropan-2-yl)amine
DI(1-PHENYLISOPROPYL)AMINE

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

Iem 1365 [DBID]
Iem-1365 [DBID]
NSC245043 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 371.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 168.6±11.4 °C
Index of Refraction: 1.550
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 1.54
ACD/KOC (pH 5.5): 6.30
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 6.10
ACD/KOC (pH 7.4): 24.98
Polar Surface Area: 12 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 258.5±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  26.41
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.179E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -4.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1463
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1381
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2390
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 9.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  0.000743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.0561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7057 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.935E+005
      Log Koc:  5.287 

 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 = 2.854 (BCF = 714)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2767  hours   (115.3 days)
    Half-Life from Model Lake : 3.032E+004  hours   (1263 days)

 Removal In Wastewater Treatment:
    Total removal:              62.17  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.59  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       0.079           2.14         1000       
   Water     14.4            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  14.2            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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