ChemSpider 2D Image | (+/-)-Metamfepramone | C11H15NO

(±)-Metamfepramone

  • Molecular FormulaC11H15NO
  • Average mass177.243 Da
  • Monoisotopic mass177.115356 Da
  • ChemSpider ID64889

More details:






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

(±)-Metamfepramone
15351-09-4 [RN]
1587
1-Propanone, 2- (dimethylamino)-1-phenyl-
1-Propanone, 2-(dimethylamino)-1-phenyl- [ACD/Index Name]
2-(Dimethylamino)-1-phenyl-1-propanon [German] [ACD/IUPAC Name]
2-(Dimethylamino)-1-phenyl-1-propanone [ACD/IUPAC Name]
2-(Diméthylamino)-1-phényl-1-propanone [French] [ACD/IUPAC Name]
2-(dimethylamino)-1-phenylpropan-1-one
2-(Dimethylamino)-1-phenylpropanone
More...

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

04A0P12FH2 [DBID]
UNII:04A0P12FH2 [DBID]
28V0I23S3N [DBID]
AI3-50560 [DBID]
BRN 3197828 [DBID]
MG 559 [DBID]
NSC 234706 [DBID]
NSC234706 [DBID]
Y1C71G22Y1 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1312 (estimated with error: 89) NIST Spectra mainlib_378835, replib_121429, replib_313015
    • Retention Index (Normal Alkane):

      1372 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 15351094; 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
      1371.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 100C(2min) =>30C/min =>205C=>2.5C/min =>240C =>30C/min =>290C; CAS no: 15351094; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sporkert, F.; Pragst, F., Use of headspace solid-phase microextraction (HS-SPME) in hair analysis for organic compounds, Forensic Sci. Int., 107, 2000, 129-148.) 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: 256.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 84.9±12.0 °C
Index of Refraction: 1.517
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.30
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 7.78
ACD/KOC (pH 7.4): 124.35
Polar Surface Area: 20 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 178.1±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0185  (Modified Grain method)
    BP  (exp database):  126 @ 13 mm Hg deg C
    Subcooled liquid VP: 0.0224 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):  1.009e+004
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.276E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -5.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5928
   Biowin2 (Non-Linear Model)     :   0.4049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5522  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2094
   Biowin6 (MITI Non-Linear Model):   0.1152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2942
 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):  2.99 Pa (0.0224 mm Hg)
  Log Koa (Koawin est  ): 7.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-006 
       Octanol/air (Koa) model:  5.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-005 
       Mackay model           :  8.04E-005 
       Octanol/air (Koa) model:  0.000427 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3690 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.83E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  182.2
      Log Koc:  2.260 

 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 = 0.045 (BCF = 1.11)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6044  hours   (251.8 days)
    Half-Life from Model Lake : 6.604E+004  hours   (2752 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.156           3.04         1000       
   Water     29              900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 864 hr




                    

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