ChemSpider 2D Image | N,N-Diisopropyl-2-methyl-1-propanamine | C10H23N

N,N-Diisopropyl-2-methyl-1-propanamine

  • Molecular FormulaC10H23N
  • Average mass157.296 Da
  • Monoisotopic mass157.183044 Da
  • ChemSpider ID2560064

More details:

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

1-Propanamine, 2-methyl-N,N-bis(1-methylethyl)- [ACD/Index Name]
N,N-Diisopropyl-2-methyl-1-propanamin [German] [ACD/IUPAC Name]
N,N-Diisopropyl-2-methyl-1-propanamine [ACD/IUPAC Name]
N,N-Diisopropyl-2-méthyl-1-propanamine [French] [ACD/IUPAC Name]
(2-METHYLPROPYL)BIS(PROPAN-2-YL)AMINE
44976-81-0 [RN]
DIISOPROPYL(2-METHYLPROPYL)AMINE
iPr2NiBu
MFCD00467771
N,N-Diisopropylisobutylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

443301_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: 155.0±8.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.2±3.0 kJ/mol
Flash Point: 35.5±8.5 °C
Index of Refraction: 1.428
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.09
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.61
Polar Surface Area: 3 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 202.0±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1189
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2291.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.269E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -1.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4674
   Biowin2 (Non-Linear Model)     :   0.1903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0592
   Biowin6 (MITI Non-Linear Model):   0.0686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1878
 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):  580 Pa (4.35 mm Hg)
  Log Koa (Koawin est  ): 5.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-009 
       Octanol/air (Koa) model:  4.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.87E-007 
       Mackay model           :  4.14E-007 
       Octanol/air (Koa) model:  3.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1579 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  761.1
      Log Koc:  2.881 

 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 = 1.807 (BCF = 64.12)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.000265 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.051  hours
    Half-Life from Model Lake :      149.4  hours   (6.223 days)

 Removal In Wastewater Treatment:
    Total removal:              18.40  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.00  percent
    Total to Air:               10.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.192           2.21         1000       
   Water     13.3            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.548           8.1e+003     0          
     Persistence Time: 841 hr

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