ChemSpider 2D Image | Di-tert-butylamine | C8H19N

Di-tert-butylamine

  • Molecular FormulaC8H19N
  • Average mass129.243 Da
  • Monoisotopic mass129.151749 Da
  • ChemSpider ID28658

More details:

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

21981-37-3 [RN]
2-Methyl-N-(2-methyl-2-propanyl)-2-propanamin [German] [ACD/IUPAC Name]
2-Methyl-N-(2-methyl-2-propanyl)-2-propanamine [ACD/IUPAC Name]
2-Méthyl-N-(2-méthyl-2-propanyl)-2-propanamine [French] [ACD/IUPAC Name]
2-Propanamine, N-(1,1-dimethylethyl)-2-methyl- [ACD/Index Name]
Di-tert-butylamine
N-(1,1-Dimethylethyl)-2-methyl-2-propanamine
N-tert-Butyl-2-methylpropan-2-amine
2-Propanamine, N-(1,1-dimethylethyl)-2-methyl- (9CI)
3-04-00-00324 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1732746 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 129.4±8.0 °C at 760 mmHg
Vapour Pressure: 10.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.7±3.0 kJ/mol
Flash Point: 12.8±9.3 °C
Index of Refraction: 1.417
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): -0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 169.5±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  116.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6241
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.905E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -2.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4720
   Biowin2 (Non-Linear Model)     :   0.2381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4986
   Biowin6 (MITI Non-Linear Model):   0.3600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1325
 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):  2.24E+003 Pa (16.8 mm Hg)
  Log Koa (Koawin est  ): 4.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-009 
       Octanol/air (Koa) model:  2.34E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-008 
       Mackay model           :  1.07E-007 
       Octanol/air (Koa) model:  1.87E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0037 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.78E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  222
      Log Koc:  2.346 

 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 = 1.265 (BCF = 18.4)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.11E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.467  hours
    Half-Life from Model Lake :      187.7  hours   (7.82 days)

 Removal In Wastewater Treatment:
    Total removal:               7.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  percent
    Total to Air:                4.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.366           4.01         1000       
   Water     20.3            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.183           8.1e+003     0          
     Persistence Time: 750 hr

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