ChemSpider 2D Image | 2-Ethyl-N,N-diisopropyl-1-butanamine | C12H27N

2-Ethyl-N,N-diisopropyl-1-butanamine

  • Molecular FormulaC12H27N
  • Average mass185.350 Da
  • Monoisotopic mass185.214355 Da
  • ChemSpider ID3714865

More details:

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

1-Butanamine, 2-ethyl-N,N-bis(1-methylethyl)- [ACD/Index Name]
2-Ethyl-N,N-diisopropyl-1-butanamin [German] [ACD/IUPAC Name]
2-Ethyl-N,N-diisopropyl-1-butanamine [ACD/IUPAC Name]
2-Éthyl-N,N-diisopropyl-1-butanamine [French] [ACD/IUPAC Name]
(2-ETHYLBUTYL)BIS(PROPAN-2-YL)AMINE
1-BUTANAMINE,2-ETHYL-N,N-BIS(1-METHYLETHYL)-
200342-33-2 [RN]
N,N-DIISOPROPYL-2-ETHYLBUTYLAMINE

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

Density: 0.8±0.1 g/cm3
Boiling Point: 191.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 57.0±8.5 °C
Index of Refraction: 1.434
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.20
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.95
Polar Surface Area: 3 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 235.0±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.623  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  126.9
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -1.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4540
   Biowin2 (Non-Linear Model)     :   0.1363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0746
   Biowin6 (MITI Non-Linear Model):   0.0718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1358
 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):  75.7 Pa (0.568 mm Hg)
  Log Koa (Koawin est  ): 5.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E-008 
       Octanol/air (Koa) model:  2.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-006 
       Mackay model           :  3.17E-006 
       Octanol/air (Koa) model:  1.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6794 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2842
      Log Koc:  3.454 

 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 = 2.563 (BCF = 365.8)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.000468 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.093  hours
    Half-Life from Model Lake :      147.9  hours   (6.162 days)

 Removal In Wastewater Treatment:
    Total removal:              49.68  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    39.28  percent
    Total to Air:               10.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           2.14         1000       
   Water     9.97            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  4.12            8.1e+003     0          
     Persistence Time: 977 hr

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