ChemSpider 2D Image | N-tert-Butylisopropylamine | C7H17N

N-tert-Butylisopropylamine

  • Molecular FormulaC7H17N
  • Average mass115.217 Da
  • Monoisotopic mass115.136101 Da
  • ChemSpider ID74027

More details:

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

231-370-3 [EINECS]
2-Methyl-N-(1-methylethyl)-2-propanamine
2-Propanamine, 2-methyl-N-(1-methylethyl)- [ACD/Index Name]
7515-80-2 [RN]
N-Isopropyl-2-methyl-2-propanamin [German] [ACD/IUPAC Name]
N-Isopropyl-2-methyl-2-propanamine [ACD/IUPAC Name]
N-Isopropyl-2-méthyl-2-propanamine [French] [ACD/IUPAC Name]
n-isopropyl-2-methylpropan-2-amine
N-tert-Butylisopropylamine
(tert-butyl)(methylethyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00037059 [DBID]
20075_FLUKA [DBID]
374148_ALDRICH [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: 98.0±0.0 °C at 760 mmHg
Vapour Pressure: 40.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.7±3.0 kJ/mol
Flash Point: -3.3±0.0 °C
Index of Refraction: 1.410
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 21.7±3.0 dyne/cm
Molar Volume: 153.3±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) =  2.10
    Log Kow (Exper. database match) =  1.56
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  40.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  98 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.949e+004
       log Kow used: 1.56 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (exp database)
  Log Kaw used:  -2.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6626
   Biowin2 (Non-Linear Model)     :   0.6812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4216
   Biowin6 (MITI Non-Linear Model):   0.3343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1154
 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  ): 4.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-010 
       Octanol/air (Koa) model:  3.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-008 
       Mackay model           :  4.63E-008 
       Octanol/air (Koa) model:  2.54E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.8784 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.568 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    :  155.5
      Log Koc:  2.192 

 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 = 0.501 (BCF = 3.171)
       log Kow used: 1.56 (expkow database)

 Volatilization from Water:
    Henry LC:  6.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.26  hours
    Half-Life from Model Lake :      201.9  hours   (8.412 days)

 Removal In Wastewater Treatment:
    Total removal:               5.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                3.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.703           3.13         1000       
   Water     38.8            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0952          3.24e+003    0          
     Persistence Time: 299 hr

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