ChemSpider 2D Image | bupropion | C13H18ClNO

bupropion

  • Molecular FormulaC13H18ClNO
  • Average mass239.741 Da
  • Monoisotopic mass239.107697 Da
  • ChemSpider ID431

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

(±)-2-(tert-Butylamino)-3'-chloropropiophenone
1-(3-Chlorophenyl)-2-[(1,1-dimethylethyl)amino]-1-propanone
1-(3-chlorophenyl)-2-[(1,1-dimethylethyl)amino]propan-1-one
1-(3-Chlorophenyl)-2-[(2-methyl-2-propanyl)amino]-1-propanone [ACD/IUPAC Name]
1-(3-Chlorophényl)-2-[(2-méthyl-2-propanyl)amino]-1-propanone [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-2-[(2-methyl-2-propanyl)amino]-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 1-(3-chlorophenyl)-2-((1,1-dimethylethyl)amino)-
1-Propanone, 1-(3-chlorophenyl)-2-[(1,1-dimethylethyl)amino]- [ACD/Index Name]
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
2-(tert-Butylamino)-1-(3-chlorphenyl)propan-1-on
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS156243 [DBID]
AIDS-156243 [DBID]
BRN 2101062 [DBID]
C06860 [DBID]
CHEBI:3219 [DBID]
CPD-3481 [DBID]
DivK1c_007050 [DBID]
KBio1_001994 [DBID]
KBio2_002143 [DBID]
KBio2_004711 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 334.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.3±23.7 °C
Index of Refraction: 1.516
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 25.15
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 82.09
ACD/KOC (pH 7.4): 717.87
Polar Surface Area: 29 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 224.7±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00033  (Modified Grain method)
    Subcooled liquid VP: 0.00124 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):  140.2
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2903.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.425E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -5.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4277
   Biowin2 (Non-Linear Model)     :   0.0300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2076
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9809
 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):  0.165 Pa (0.00124 mm Hg)
  Log Koa (Koawin est  ): 9.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-005 
       Octanol/air (Koa) model:  0.000417 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000655 
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  0.0323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.1419 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1013
      Log Koc:  3.005 

 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 = 1.428 (BCF = 26.78)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8889  hours   (370.4 days)
    Half-Life from Model Lake :  9.71E+004  hours   (4046 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.117           3.29         1000       
   Water     16.4            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  2.72            8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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