Found 1 result

Search term: 17243-57-1 (Found by approved synonym)

ChemSpider 2D Image | mefenorex | C12H18ClN

mefenorex

  • Molecular FormulaC12H18ClN
  • Average mass211.731 Da
  • Monoisotopic mass211.112778 Da
  • ChemSpider ID20467

More details:



Featured data source



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

111051-41-3 [RN]
111051-42-4 [RN]
17243-57-1 [RN]
1-Phenyl-2-(3-chloropropylamino)propane
226-985-9 [EINECS]
241-279-0 [EINECS]
2494
3-Chlor-N-(1-phenyl-2-propanyl)-1-propanamin [German] [ACD/IUPAC Name]
3-Chloro-N-(1-phenyl-2-propanyl)-1-propanamine [ACD/IUPAC Name]
3-Chloro-N-(1-phényl-2-propanyl)-1-propanamine [French] [ACD/IUPAC Name]
More...

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

BRN 2833093 [DBID]
DEA No. 1580 [DBID]
NSC133749 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1650 (estimated with error: 89) NIST Spectra mainlib_248426
    • Retention Index (Normal Alkane):

      1569.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 17243571; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Georgakopoulos, C.G.; Kiburis, J.C.; Jurs, P.C., Prediction of Gas Chromatographic Relative Retention Times of Stimulants and Narcotics, Anal. Chem., 63(18), 1991, 2021-2024.) NIST Spectra nist ri
      1574.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 17243571; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 305.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 138.3±23.2 °C
Index of Refraction: 1.513
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.66
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 1.68
ACD/KOC (pH 7.4): 11.90
Polar Surface Area: 12 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 208.9±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00138  (Modified Grain method)
    Subcooled liquid VP: 0.00246 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  432.2
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.896E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -4.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8719
   Biowin2 (Non-Linear Model)     :   0.8369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2000
   Biowin6 (MITI Non-Linear Model):   0.0559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4505
 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):  0.328 Pa (0.00246 mm Hg)
  Log Koa (Koawin est  ): 7.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-006 
       Octanol/air (Koa) model:  1.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00033 
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  0.000941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.8870 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000531 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.01E+004
      Log Koc:  4.004 

 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 = 1.962 (BCF = 91.68)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        581  hours   (24.21 days)
    Half-Life from Model Lake :       6461  hours   (269.2 days)

 Removal In Wastewater Treatment:
    Total removal:              12.22  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.97  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           2.5          1000       
   Water     18.1            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.19            8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form