ChemSpider 2D Image | N-Ethylmethylallylamine | C6H13N

N-Ethylmethylallylamine

  • Molecular FormulaC6H13N
  • Average mass99.174 Da
  • Monoisotopic mass99.104797 Da
  • ChemSpider ID79014

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

N-Ethylmethylallylamine
18328-90-0 [RN]
242-217-5 [EINECS]
2-Propen-1-amine, N-ethyl-2-methyl- [ACD/Index Name]
Allylamine, N-ethyl-2-methyl-
Allylamine, N-ethyl-2-methyl- (6CI,8CI)
DQF79T13KF
MFCD00010757 [MDL number]
N-Ethyl-2-methyl-2-propen-1-amin [German] [ACD/IUPAC Name]
N-Ethyl-2-methyl-2-propen-1-amine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

291439_ALDRICH [DBID]
UNII:DQF79T13KF [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 104.7±0.0 °C at 760 mmHg
Vapour Pressure: 30.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.4±3.0 kJ/mol
Flash Point: 7.2±0.0 °C
Index of Refraction: 1.417
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 21.9±3.0 dyne/cm
Molar Volume: 131.3±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.137e+004
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.139E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -2.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8542
   Biowin2 (Non-Linear Model)     :   0.9376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0044  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5624
   Biowin6 (MITI Non-Linear Model):   0.5825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7592
 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):  3.24E+003 Pa (24.3 mm Hg)
  Log Koa (Koawin est  ): 4.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-010 
       Octanol/air (Koa) model:  6.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.34E-008 
       Mackay model           :  7.41E-008 
       Octanol/air (Koa) model:  5.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.0757 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.38E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130
      Log Koc:  2.114 

 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 = 0.618 (BCF = 4.149)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.86  hours
    Half-Life from Model Lake :      234.7  hours   (9.779 days)

 Removal In Wastewater Treatment:
    Total removal:               4.40  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                2.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.332           1.79         1000       
   Water     36              360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0976          3.24e+003    0          
     Persistence Time: 335 hr




                    

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