ChemSpider 2D Image | hydroxybupropion | C13H18ClNO2

hydroxybupropion

  • Molecular FormulaC13H18ClNO2
  • Average mass255.740 Da
  • Monoisotopic mass255.102600 Da
  • ChemSpider ID433

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

(±)-hydroxybupropion
1-(3-Chlorophenyl)-2-[(1-hydroxy-2-methyl-2-propanyl)amino]-1-propanone [ACD/IUPAC Name]
1-(3-Chlorophényl)-2-[(1-hydroxy-2-méthyl-2-propanyl)amino]-1-propanone [French] [ACD/IUPAC Name]
1-(3-Chlorophenyl)-2-[(2-hydroxy-1,1-dimethylethyl)amino]-1-propanone
1-(3-Chlorphenyl)-2-[(1-hydroxy-2-methyl-2-propanyl)amino]-1-propanon [German] [ACD/IUPAC Name]
1-Propanone, 1-(3-chlorophenyl)-2-((2-hydroxy-1,1-dimethylethyl)amino)-, (±)-
1-Propanone, 1-(3-chlorophenyl)-2-[(2-hydroxy-1,1-dimethylethyl)amino]- [ACD/Index Name]
92264-81-8 [RN]
hydroxybupropion
HYDROXYBUPROPION, (±)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:V94F513635 [DBID]
V94F513635 [DBID]
BW 306U [DBID]
CPD-3483 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 393.9±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 192.0±25.1 °C
    Index of Refraction: 1.537
    Molar Refractivity: 69.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 7.84
    ACD/KOC (pH 5.5): 95.30
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.46
    ACD/KOC (pH 7.4): 467.54
    Polar Surface Area: 49 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 222.2±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-007  (Modified Grain method)
    Subcooled liquid VP: 3.59E-006 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):  2038
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8106e+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 :   3.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.447E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -9.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5788
   Biowin2 (Non-Linear Model)     :   0.0700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3701
   Biowin6 (MITI Non-Linear Model):   0.0948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7426
 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):  0.000479 Pa (3.59E-006 mm Hg)
  Log Koa (Koawin est  ): 12.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00627 
       Octanol/air (Koa) model:  0.396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1355 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.85
      Log Koc:  1.784 

 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 = -0.350 (BCF = 0.4467)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.517E+008  hours   (1.049E+007 days)
    Half-Life from Model Lake : 2.746E+009  hours   (1.144E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       3.95e-005       3.12         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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