ChemSpider 2D Image | MFCD00869439 | C12H19N

MFCD00869439

  • Molecular FormulaC12H19N
  • Average mass177.286 Da
  • Monoisotopic mass177.151749 Da
  • ChemSpider ID93484

More details:






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

1-Phenyl-2-n-propylamino-propan [German]
1-phenyl-2-n-propylamino-propane
200-659-6 [EINECS]
240-444-4 [EINECS]
278-773-0 [EINECS]
51799-32-7 [RN]
77816-15-0 [RN]
Benzeneethanamine, α-methyl-N-propyl- [ACD/Index Name]
MFCD00869439
N-(1-Phenyl-2-propanyl)-1-propanamin [German] [ACD/IUPAC Name]
More...

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

ROZ625PP27 [DBID]
W0194S5FOA [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1425 (estimated with error: 83) NIST Spectra mainlib_248220, replib_246046
      1325 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 150 C; CAS no: 51799327; Active phase: OV-101; Carrier gas: N2; Salt/Mix CASNO: 26640-61-9; 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
      1326 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 140 C; CAS no: 51799327; Active phase: Apiezon L; Salt/Mix CASNO: 26640-61-9; 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: 140 C; CAS no: 51799327; Active phase: Apiezon L; Substrate: Chromosorb W; Salt/Mix CASNO: 26640-61-9; 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
      1634 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 120 C; CAS no: 51799327; Active phase: PEG-20M; Carrier gas: N2; Salt/Mix CASNO: 26640-61-9; 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: 51799327; Active phase: PEG-20M; Substrate: Chromosorb W; Salt/Mix CASNO: 26640-61-9; 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):

      1318 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 51799327; Active phase: Methyl Silicone; Salt/Mix CASNO: 26640-61-9; 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
      1324 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 51799327; Active phase: Methyl Silicone; Salt/Mix CASNO: 26640-61-9; 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, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 254.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 103.6±10.9 °C
Index of Refraction: 1.498
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.83
Polar Surface Area: 12 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 197.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.024  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1062
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  428.76 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]:  5.272E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -3.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.968
      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)    :   0.2524
   Biowin6 (MITI Non-Linear Model):   0.1676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3596
 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):  3.15 Pa (0.0236 mm Hg)
  Log Koa (Koawin est  ): 6.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-007 
       Octanol/air (Koa) model:  2.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-005 
       Mackay model           :  7.63E-005 
       Octanol/air (Koa) model:  0.000182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.3530 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5477
      Log Koc:  3.739 

 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 = 1.767 (BCF = 58.44)
       log Kow used: 3.20 (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:               8.01  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.65  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       0.255           2.48         1000       
   Water     24.9            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.609           3.24e+003    0          
     Persistence Time: 458 hr




                    

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