ChemSpider 2D Image | N,N-Dimethyl-N'-(2-phenylethyl)-1,3-propanediamine | C13H22N2

N,N-Dimethyl-N'-(2-phenylethyl)-1,3-propanediamine

  • Molecular FormulaC13H22N2
  • Average mass206.327 Da
  • Monoisotopic mass206.178299 Da
  • ChemSpider ID11869086

More details:






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

1,3-Propanediamine, N1,N1-dimethyl-N3-(2-phenylethyl)- [ACD/Index Name]
N,N-Dimethyl-N'-(2-phenylethyl)-1,3-propandiamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-N'-(2-phenylethyl)-1,3-propanediamine [ACD/IUPAC Name]
N,N-Diméthyl-N'-(2-phényléthyl)-1,3-propanediamine [French] [ACD/IUPAC Name]
[3-(dimethylamino)propyl](2-phenylethyl)amine
859052-04-3 [RN]
AB01267820-03
AGN-PC-01CDG4
AKOS000244131
AN-465/43411100
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 301.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±3.0 kJ/mol
    Flash Point: 108.6±14.1 °C
    Index of Refraction: 1.512
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): -1.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 15 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 220.9±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) =  1.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  294.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  66.35  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00109  (Modified Grain method)
        Subcooled liquid VP: 0.00267 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):  8228
           log Kow used: 1.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  13089 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.56E-009  atm-m3/mole
       Group Method:   2.81E-010  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.597E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.99  (KowWin est)
      Log Kaw used:  -7.195  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.185
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7806
       Biowin2 (Non-Linear Model)     :   0.7928
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4600  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2417  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2306
       Biowin6 (MITI Non-Linear Model):   0.0893
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4974
     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):  0.356 Pa (0.00267 mm Hg)
      Log Koa (Koawin est  ): 9.185
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.43E-006 
           Octanol/air (Koa) model:  0.000376 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000304 
           Mackay model           :  0.000674 
           Octanol/air (Koa) model:  0.0292 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 170.9886 E-12 cm3/molecule-sec
          Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.751 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000489 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7542
          Log Koc:  3.877 
    
     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 = 0.834 (BCF = 6.821)
           log Kow used: 1.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.81E-010 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 2.993E+006  hours   (1.247E+005 days)
        Half-Life from Model Lake : 3.265E+007  hours   (1.36E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.24  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.14  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       0.00263         1.5          1000       
       Water     23.4            900          1000       
       Soil      76.5            1.8e+003     1000       
       Sediment  0.0894          8.1e+003     0          
         Persistence Time: 1.39e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement