ChemSpider 2D Image | Isopropylamphetamine | C12H19N

Isopropylamphetamine

  • Molecular FormulaC12H19N
  • Average mass177.286 Da
  • Monoisotopic mass177.151749 Da
  • ChemSpider ID185142

More details:






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

Benzeneethanamine, α-methyl-N-(1-methylethyl)-
Benzeneethanamine, α-methyl-N-(1-methylethyl)- [ACD/Index Name]
Isopropylamphetamine [Wiki]
N-Isopropyl-1-phenyl-2-propanamin [German] [ACD/IUPAC Name]
N-Isopropyl-1-phenyl-2-propanamine [ACD/IUPAC Name]
N-Isopropyl-1-phényl-2-propanamine [French] [ACD/IUPAC Name]
26640-60-8 [RN]
33236-69-0 [RN]
MFCD17274357
N-Isopropylamphetamine

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

NCI60_003717 [DBID]
NSC39688 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1361 (estimated with error: 83) NIST Spectra mainlib_379043, replib_120301, replib_248963
      1257 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 120 C; CAS no: 33236690; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30.) NIST Spectra nist ri
      1253 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 33236690; Active phase: Apiezon L; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 33236690; Active phase: Apiezon L; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri
      1552 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 120 C; CAS no: 33236690; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G., Quantitation of the Information Content of Multi-Dimensional Gas Chromatography and Low- Resolution Mass Spectrometry in the Identification of Doping Drugs, J. Chromatogr., 172, 1979, 15-30., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 120 C; CAS no: 33236690; Active phase: PEG-20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1247 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 33236690; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1257 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 33236690; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 248.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 98.5±10.9 °C
Index of Refraction: 1.497
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.72
Polar Surface Area: 12 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 197.8±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0423  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1227
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  718.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.042E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -3.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9997
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7790  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1033
   Biowin6 (MITI Non-Linear Model):   0.0730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0622
 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):  5.43 Pa (0.0407 mm Hg)
  Log Koa (Koawin est  ): 6.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E-007 
       Octanol/air (Koa) model:  1.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-005 
       Mackay model           :  4.42E-005 
       Octanol/air (Koa) model:  0.000155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7294 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4591
      Log Koc:  3.662 

 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 = 1.710 (BCF = 51.3)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      188.3  hours   (7.846 days)
    Half-Life from Model Lake :       2166  hours   (90.25 days)

 Removal In Wastewater Treatment:
    Total removal:               7.17  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.82  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.242           2.34         1000       
   Water     25.1            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.536           3.24e+003    0          
     Persistence Time: 457 hr




                    

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