ChemSpider 2D Image | 4-Methylcathinone | C10H13NO

4-Methylcathinone

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID367058

More details:

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

1-Propanone, 2-amino-1-(4-methylphenyl)- [ACD/Index Name]
2-Amino-1-(4-methylphenyl)-1-propanon [German] [ACD/IUPAC Name]
2-Amino-1-(4-methylphenyl)-1-propanone [ACD/IUPAC Name]
2-Amino-1-(4-méthylphényl)-1-propanone [French] [ACD/IUPAC Name]
31952-47-3 [RN]
4-Methylcathinone [Wiki]
CY9HK59OK6
Nor-Mephedrone
NORMEPHEDRONE
NSC-60487
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_004624 [DBID]
NSC60487 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 280.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 123.3±22.6 °C
Index of Refraction: 1.536
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.05
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.10
ACD/KOC (pH 7.4): 45.79
Polar Surface Area: 43 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 157.8±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00636  (Modified Grain method)
    Subcooled liquid VP: 0.0123 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):  1.517e+004
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.004E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -5.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8852
   Biowin2 (Non-Linear Model)     :   0.8727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7656  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4017
   Biowin6 (MITI Non-Linear Model):   0.2829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3774
 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):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 7.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  1.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  0.00139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8381 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.4
      Log Koc:  2.234 

 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 = -0.055 (BCF = 0.8819)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.536E+004  hours   (1057 days)
    Half-Life from Model Lake : 2.767E+005  hours   (1.153E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.311           6.44         1000       
   Water     27.6            360          1000       
   Soil      72              720          1000       
   Sediment  0.0906          3.24e+003    0          
     Persistence Time: 536 hr

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