ChemSpider 2D Image | N-tert-Butyl-N'-propylethane-1,2-diamine | C9H22N2

N-tert-Butyl-N'-propylethane-1,2-diamine

  • Molecular FormulaC9H22N2
  • Average mass158.284 Da
  • Monoisotopic mass158.178299 Da
  • ChemSpider ID5509943

More details:

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

1,2-Ethanediamine, N1-(1,1-dimethylethyl)-N2-propyl- [ACD/Index Name]
886500-79-4 [RN]
N-(2-Methyl-2-propanyl)-N'-propyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(2-Methyl-2-propanyl)-N'-propyl-1,2-ethanediamine [ACD/IUPAC Name]
N-(2-Méthyl-2-propanyl)-N'-propyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N1-(1,1-Dimethylethyl)-N2-propyl-1,2-ethanediamine
N-tert-Butyl-N'-propylethane-1,2-diamine
MFCD07370032
N-(tert-butyl)-N'-propyl-1,2-ethanediamine
N-tert-Butyl-N′-propyl ethylenediamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.8±0.1 g/cm3
    Boiling Point: 200.3±8.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.7±3.0 kJ/mol
    Flash Point: 69.7±11.6 °C
    Index of Refraction: 1.436
    Molar Refractivity: 50.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): -2.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 24 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 26.3±3.0 dyne/cm
    Molar Volume: 194.8±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.351  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.725e+004
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1235e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.683E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -6.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7959
   Biowin2 (Non-Linear Model)     :   0.7786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5747
   Biowin6 (MITI Non-Linear Model):   0.3969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 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):  42.8 Pa (0.321 mm Hg)
  Log Koa (Koawin est  ): 7.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-008 
       Octanol/air (Koa) model:  1.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.53E-006 
       Mackay model           :  5.61E-006 
       Octanol/air (Koa) model:  0.00107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8700 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  657
      Log Koc:  2.818 

 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 = 0.577 (BCF = 3.771)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.576E+004  hours   (1490 days)
    Half-Life from Model Lake : 3.902E+005  hours   (1.626E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0728          1.61         1000       
   Water     35.1            900          1000       
   Soil      64.7            1.8e+003     1000       
   Sediment  0.0984          8.1e+003     0          
     Persistence Time: 838 hr

    Click to predict properties on the Chemicalize site


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