ChemSpider 2D Image | N-Ethyl-N-methyl-1-butanamine | C7H17N

N-Ethyl-N-methyl-1-butanamine

  • Molecular FormulaC7H17N
  • Average mass115.217 Da
  • Monoisotopic mass115.136101 Da
  • ChemSpider ID455517

More details:






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

1-Butanamine, N-ethyl-N-methyl- [ACD/Index Name]
N-Ethyl-N-methyl-1-butanamin [German] [ACD/IUPAC Name]
N-Ethyl-N-methyl-1-butanamine [ACD/IUPAC Name]
N-Éthyl-N-méthyl-1-butanamine [French] [ACD/IUPAC Name]
66225-40-9 [RN]
BUTYL(ETHYL)METHYLAMINE

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

Density: 0.8±0.1 g/cm3
Boiling Point: 119.2±8.0 °C at 760 mmHg
Vapour Pressure: 16.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.7±3.0 kJ/mol
Flash Point: 13.7±6.1 °C
Index of Refraction: 1.419
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.20
Polar Surface Area: 3 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 24.4±3.0 dyne/cm
Molar Volume: 151.3±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  119.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.071e+004
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-004  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -2.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5959
   Biowin2 (Non-Linear Model)     :   0.7298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9881  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4834
   Biowin6 (MITI Non-Linear Model):   0.5339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6913
 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):  2.01E+003 Pa (15.1 mm Hg)
  Log Koa (Koawin est  ): 4.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-009 
       Octanol/air (Koa) model:  5.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-008 
       Mackay model           :  1.19E-007 
       Octanol/air (Koa) model:  4.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.5315 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.7
      Log Koc:  2.276 

 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 = 0.842 (BCF = 6.955)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.794  hours
    Half-Life from Model Lake :      120.5  hours   (5.02 days)

 Removal In Wastewater Treatment:
    Total removal:              16.32  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:               14.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11            2.87         1000       
   Water     36.2            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 225 hr




                    

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