ChemSpider 2D Image | 3-(4-Chlorophenyl)-N,N-diethyl-1-phenyl-1-propanamine | C19H24ClN

3-(4-Chlorophenyl)-N,N-diethyl-1-phenyl-1-propanamine

  • Molecular FormulaC19H24ClN
  • Average mass301.854 Da
  • Monoisotopic mass301.159729 Da
  • ChemSpider ID52144

More details:

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

3-(4-Chlorophenyl)-N,N-diethyl-1-phenyl-1-propanamine [ACD/IUPAC Name]
3-(4-Chlorophényl)-N,N-diéthyl-1-phényl-1-propanamine [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-N,N-diethyl-1-phenyl-1-propanamin [German] [ACD/IUPAC Name]
Benzenepropanamine, 4-chloro-N,N-diethyl-α-phenyl- [ACD/Index Name]
100427-86-9 [RN]
3-(4-chlorophenyl)-n,n-diethyl-1-phenylpropan-1-amine
BENZENEPROPANAMINE,4-CHLORO-N,N-DIETHYL-A-PHENYL-
Benzylamine, α-(p-chlorophenethyl)-N,N-diethyl-
α-(p-Chlorophenethyl)-N,N-diethylbenzylamine

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

YS-50 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 379.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 183.1±24.6 °C
Index of Refraction: 1.558
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 6.42
ACD/KOC (pH 5.5): 17.81
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 53.94
ACD/KOC (pH 7.4): 149.77
Polar Surface Area: 3 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 285.4±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-006  (Modified Grain method)
    Subcooled liquid VP: 3.37E-005 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):  0.9357
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -4.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3989
   Biowin2 (Non-Linear Model)     :   0.0415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0179  (months      )
   Biowin4 (Primary Survey Model) :   2.8952  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1070
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4516
 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):  0.00449 Pa (3.37E-005 mm Hg)
  Log Koa (Koawin est  ): 10.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000668 
       Octanol/air (Koa) model:  0.0107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0507 
       Octanol/air (Koa) model:  0.462 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7575 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.966E+005
      Log Koc:  5.696 

 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 = 3.912 (BCF = 8166)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1858  hours   (77.42 days)
    Half-Life from Model Lake : 2.042E+004  hours   (850.6 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.0273          2.24         1000       
   Water     3.06            1.44e+003    1000       
   Soil      37.4            2.88e+003    1000       
   Sediment  59.5            1.3e+004     0          
     Persistence Time: 3.76e+003 hr

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