ChemSpider 2D Image | N-Benzyl-N-ethyl-1,3-propanediaminium | C12H22N2

N-Benzyl-N-ethyl-1,3-propanediaminium

  • Molecular FormulaC12H22N2
  • Average mass194.315 Da
  • Monoisotopic mass194.177200 Da
  • ChemSpider ID3330908

  • Charge - Charge

More details:

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

1,3-Propanediaminium, N1-ethyl-N1-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N-ethyl-1,3-propandiaminium [German] [ACD/IUPAC Name]
N-Benzyl-N-ethyl-1,3-propanediaminium [ACD/IUPAC Name]
N-Benzyl-N-éthyl-1,3-propanediaminium [French] [ACD/IUPAC Name]

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

ZINC02944786 [DBID]

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

Density:
Boiling Point: 278.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 114.8±15.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): -2.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00107  (Modified Grain method)
    Subcooled liquid VP: 0.00318 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):  1.565e+004
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.730E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -7.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7327
   Biowin2 (Non-Linear Model)     :   0.7239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2720
   Biowin6 (MITI Non-Linear Model):   0.1260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3034
 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):  0.424 Pa (0.00318 mm Hg)
  Log Koa (Koawin est  ): 9.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-006 
       Octanol/air (Koa) model:  0.000475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000256 
       Mackay model           :  0.000566 
       Octanol/air (Koa) model:  0.0366 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.1658 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5974
      Log Koc:  3.776 

 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 = 0.646 (BCF = 4.431)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.144E+006  hours   (4.765E+004 days)
    Half-Life from Model Lake : 1.248E+007  hours   (5.198E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00704         1.94         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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