ChemSpider 2D Image | 1731609 | C7H17N

1731609

  • Molecular FormulaC7H17N
  • Average mass115.217 Da
  • Monoisotopic mass115.136101 Da
  • ChemSpider ID476426

More details:






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

10342-97-9 [RN]
1731609
2-Propanamine, N-methyl-N-(1-methylethyl)- [ACD/Index Name]
N,N-Diisopropylmethylamine
N-Isopropyl-N-methyl-2-propanamin [German] [ACD/IUPAC Name]
N-Isopropyl-N-methyl-2-propanamine [ACD/IUPAC Name]
N-Isopropyl-N-méthyl-2-propanamine [French] [ACD/IUPAC Name]
N-isopropyl-N-methylpropan-2-amine
N-Methyldiisopropylamine
N-Methyl-N-(1-methylethyl)-2-propanamine
More...

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

MFCD00048281 [DBID]
38431_FLUKA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      638 (estimated with error: 83) NIST Spectra mainlib_1855, replib_157073
    • Retention Index (Normal Alkane):

      749 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 10342979; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel'eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 95.7±8.0 °C at 760 mmHg
Vapour Pressure: 44.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.5±3.0 kJ/mol
Flash Point: 0.7±8.5 °C
Index of Refraction: 1.415
Molar Refractivity: 38.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 22.5±3.0 dyne/cm
Molar Volume: 152.1±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  56.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.765e+004
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.081E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -2.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4874
   Biowin2 (Non-Linear Model)     :   0.2994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1852
   Biowin6 (MITI Non-Linear Model):   0.1490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9683
 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):  7.19E+003 Pa (53.9 mm Hg)
  Log Koa (Koawin est  ): 4.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-010 
       Octanol/air (Koa) model:  3.85E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-008 
       Mackay model           :  3.34E-008 
       Octanol/air (Koa) model:  3.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.0179 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.42E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.2
      Log Koc:  2.140 

 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 = 0.729 (BCF = 5.359)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000113 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.657  hours
    Half-Life from Model Lake :      162.6  hours   (6.776 days)

 Removal In Wastewater Treatment:
    Total removal:               7.47  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                5.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.458           2.47         1000       
   Water     34.9            900          1000       
   Soil      64.5            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 455 hr




                    

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