ChemSpider 2D Image | N-Ethyl-2-butanamine | C6H15N

N-Ethyl-2-butanamine

  • Molecular FormulaC6H15N
  • Average mass101.190 Da
  • Monoisotopic mass101.120445 Da
  • ChemSpider ID80695

More details:

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

(butan-2-yl)(ethyl)amine
21035-44-9 [RN]
244-159-6 [EINECS]
2-Butanamine, N-ethyl- [ACD/Index Name]
N-Ethyl-2-butanamin [German] [ACD/IUPAC Name]
N-Ethyl-2-butanamine [ACD/IUPAC Name]
N-Éthyl-2-butanamine [French] [ACD/IUPAC Name]
n-ethylbutan-2-amine
sec-Butyl Ethylamine
[21035-44-9] [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.7±0.1 g/cm3
Boiling Point: 101.5±8.0 °C at 760 mmHg
Vapour Pressure: 35.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.1±3.0 kJ/mol
Flash Point: -0.1±9.3 °C
Index of Refraction: 1.403
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): -1.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 136.8±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  40.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -104.3 deg C
    BP  (exp database):  98 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.028e+004
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -2.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8532
   Biowin2 (Non-Linear Model)     :   0.9359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0000  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4938
   Biowin6 (MITI Non-Linear Model):   0.5343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6608
 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):  5.19E+003 Pa (38.9 mm Hg)
  Log Koa (Koawin est  ): 4.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-010 
       Octanol/air (Koa) model:  6.1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-008 
       Mackay model           :  4.63E-008 
       Octanol/air (Koa) model:  4.88E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.5285 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.36E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.2
      Log Koc:  2.134 

 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 = 0.623 (BCF = 4.198)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.42  hours
    Half-Life from Model Lake :      219.8  hours   (9.159 days)

 Removal In Wastewater Treatment:
    Total removal:               4.70  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                2.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.51            2.69         1000       
   Water     35.8            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0979          3.24e+003    0          
     Persistence Time: 331 hr

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