ChemSpider 2D Image | Clenbuterol | C12H18Cl2N2O

Clenbuterol

  • Molecular FormulaC12H18Cl2N2O
  • Average mass277.190 Da
  • Monoisotopic mass276.079620 Da
  • ChemSpider ID2681

More details:

Featured data source
The Merck Index Online

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

(-)-4-Amino-α-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol
(+)-4-Amino-α-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol
(±)-Clenbuterol
(RS)-Clenbuterol
1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
1-(4-amino-3,5-dichlorophenyl)-2-[(1,1-dimethylethyl)amino]ethanol
1-(4-Amino-3,5-dichlorophenyl)-2-[(2-methyl-2-propanyl)amino]ethanol [ACD/IUPAC Name]
1-(4-Amino-3,5-dichlorophényl)-2-[(2-méthyl-2-propanyl)amino]éthanol [French] [ACD/IUPAC Name]
1-(4-Amino-3,5-dichlorphenyl)-2-[(2-methyl-2-propanyl)amino]ethanol [German] [ACD/IUPAC Name]
244-643-7 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3264 [DBID]
NAB 365Cl [DBID]
P 5369 [DBID]
UNII:XTZ6AXU7KN [DBID]
XTZ6AXU7KN [DBID]
1076467 [DBID]
32SXB5VH2O [DBID]
95Q3052YP1 [DBID]
BRN 1076467 [DBID]
DivK1c_000794 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 404.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 198.7±27.3 °C
Index of Refraction: 1.577
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.57
Polar Surface Area: 58 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 221.6±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-008  (Modified Grain method)
    Subcooled liquid VP: 7.66E-007 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):  3320
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.108E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -11.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1456
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0107  (months      )
   Biowin4 (Primary Survey Model) :   3.0280  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0615
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6410
 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):  0.000102 Pa (7.66E-007 mm Hg)
  Log Koa (Koawin est  ): 13.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0294 
       Octanol/air (Koa) model:  20.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.515 
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4280 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149.7
      Log Koc:  2.175 

 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 = 0.190 (BCF = 1.548)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.293E+010  hours   (1.372E+009 days)
    Half-Life from Model Lake : 3.593E+011  hours   (1.497E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       4.76e-007       2.97         1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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