ChemSpider 2D Image | N-Ethyl-2-propanimine | C5H11N

N-Ethyl-2-propanimine

  • Molecular FormulaC5H11N
  • Average mass85.147 Da
  • Monoisotopic mass85.089149 Da
  • ChemSpider ID123431

More details:






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

Ethanamine, N-(1-methylethylidene)- [ACD/Index Name]
N-Ethyl-2-propanimin [German] [ACD/IUPAC Name]
N-Ethyl-2-propanimine [ACD/IUPAC Name]
N-Éthyl-2-propanimine [French] [ACD/IUPAC Name]
15673-04-8 [RN]
Ethanamine, N-(2-propylidene
Ethanamine, N-(2-propylidene)
N,N,3,3-Tetramethylbutylamine

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

Density: 0.7±0.1 g/cm3
Boiling Point: 90.4±9.0 °C at 760 mmHg
Vapour Pressure: 63.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: -0.7±19.6 °C
Index of Refraction: 1.405
Molar Refractivity: 28.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.94
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 8.40
ACD/KOC (pH 7.4): 108.94
Polar Surface Area: 12 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 20.8±7.0 dyne/cm
Molar Volume: 114.5±7.0 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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  75.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -106.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  103  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  181.8
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  423.58 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.348E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -0.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7070
   Biowin2 (Non-Linear Model)     :   0.8581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0110  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5095
   Biowin6 (MITI Non-Linear Model):   0.6354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6234
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.33E+004 Pa (100 mm Hg)
  Log Koa (Koawin est  ): 3.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-010 
       Octanol/air (Koa) model:  1.14E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-009 
       Mackay model           :  1.8E-008 
       Octanol/air (Koa) model:  9.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4358 E-12 cm3/molecule-sec
      Half-Life =     7.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    89.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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 = 1.867 (BCF = 73.56)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.0113 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9894  hours   (59.37 min)
    Half-Life from Model Lake :      88.17  hours   (3.674 days)

 Removal In Wastewater Treatment:
    Total removal:              82.34  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     5.79  percent
    Total to Air:               76.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.1            179          1000       
   Water     28              360          1000       
   Soil      48              720          1000       
   Sediment  0.883           3.24e+003    0          
     Persistence Time: 223 hr




                    

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