ChemSpider 2D Image | S-(-)-Cathinone | C9H11NO

S-(-)-Cathinone

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID56062
  • defined stereocentres - 1 of 1 defined stereocentres


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

S-(-)-Cathinone
(-)-Cathinone
(2S)-2-Amino-1-phenyl-1-propanon [German] [ACD/IUPAC Name]
(2S)-2-Amino-1-phenyl-1-propanone [ACD/IUPAC Name]
(2S)-2-Amino-1-phényl-1-propanone [French] [ACD/IUPAC Name]
(2S)-2-Amino-1-phenylpropan-1-one
(S)-2-Amino-1-phenyl-1-propanone
(S)-2-Aminopropiophenone
1-Propanone, 2-amino-1-phenyl-, (2S)- [ACD/Index Name]
1-Propanone, 2-amino-1-phenyl-, (S)-
More...

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

4953 [DBID]
BRN 5247015 [DBID]
C08301 [DBID]
DEA No. 1235 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 255.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 108.0±22.6 °C
Index of Refraction: 1.540
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): -1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.92
Polar Surface Area: 43 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 141.5±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0189  (Modified Grain method)
    Subcooled liquid VP: 0.0299 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):  5.147e+004
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0887e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.208E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -5.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9653
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8934  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4101
   Biowin6 (MITI Non-Linear Model):   0.3291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1171
 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):  3.99 Pa (0.0299 mm Hg)
  Log Koa (Koawin est  ): 7.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-007 
       Octanol/air (Koa) model:  5.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.72E-005 
       Mackay model           :  6.02E-005 
       Octanol/air (Koa) model:  0.000431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8394 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.8
      Log Koc:  2.025 

 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 = -0.476 (BCF = 0.3342)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.679E+004  hours   (1116 days)
    Half-Life from Model Lake : 2.923E+005  hours   (1.218E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.337           6.97         1000       
   Water     34.3            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.077           3.24e+003    0          
     Persistence Time: 500 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0189  (Modified Grain method)
    Subcooled liquid VP: 0.0299 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):  5.147e+004
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0887e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.208E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -5.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9653
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8934  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4101
   Biowin6 (MITI Non-Linear Model):   0.3291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1171
 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):  3.99 Pa (0.0299 mm Hg)
  Log Koa (Koawin est  ): 7.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-007 
       Octanol/air (Koa) model:  5.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.72E-005 
       Mackay model           :  6.02E-005 
       Octanol/air (Koa) model:  0.000431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8394 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.8
      Log Koc:  2.025 

 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 = -0.476 (BCF = 0.3342)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.679E+004  hours   (1116 days)
    Half-Life from Model Lake : 2.923E+005  hours   (1.218E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.337           6.97         1000       
   Water     34.3            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.077           3.24e+003    0          
     Persistence Time: 500 hr




                    

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