ChemSpider 2D Image | Mabuterol | C13H18ClF3N2O

Mabuterol

  • Molecular FormulaC13H18ClF3N2O
  • Average mass310.743 Da
  • Monoisotopic mass310.105988 Da
  • ChemSpider ID3857

More details:

Featured data source
The Merck Index Online

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

1-(4'-Amino-3'-chloro-5'-trifluoromethylphenyl)-2-tert-butylaminoethanol
1-[4-Amino-3-chlor-5-(trifluormethyl)phenyl]-2-[(2-methyl-2-propanyl)amino]ethanol [German] [ACD/IUPAC Name]
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[(2-methyl-2-propanyl)amino]ethanol [ACD/IUPAC Name]
1-[4-Amino-3-chloro-5-(trifluorométhyl)phényl]-2-[(2-méthyl-2-propanyl)amino]éthanol [French] [ACD/IUPAC Name]
4-Amino-3-chloro-a-[[(1,1-dimethylethyl)amino]methyl]-5-(trifluoromethyl)benzenemethanol
4-Amino-a-[(tert-butylamino)methyl]-3-chloro-5-(trifluoromethyl)benzyl Alcohol
56341-08-3 [RN]
Ambuterol
Benzenemethanol, 4-amino-3-chloro-α-[[(1,1-dimethylethyl)amino]methyl]-5-(trifluoromethyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5089 [DBID]
KF 868 [DBID]
R4K19W6S7Q [DBID]
UNII:R4K19W6S7Q [DBID]
2155V0G43V [DBID]
CCRIS 5288 [DBID]
OLB2O2XCWH [DBID]
PB 868Cl [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 375.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 181.1±26.5 °C
    Index of Refraction: 1.517
    Molar Refractivity: 73.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): -0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.64
    Polar Surface Area: 58 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 243.1±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-007  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  1134
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4820.7 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 :   3.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.949E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -10.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2084
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6302  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8706  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0076
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2387
 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):  0.000283 Pa (2.12E-006 mm Hg)
  Log Koa (Koawin est  ): 13.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  3.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.277 
       Mackay model           :  0.459 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4844 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  659.6
      Log Koc:  2.819 

 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 = 0.435 (BCF = 2.722)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.974E+009  hours   (1.239E+008 days)
    Half-Life from Model Lake : 3.245E+010  hours   (1.352E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       1.69e-006       12.5         1000       
   Water     15.6            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.03e+003 hr

    Click to predict properties on the Chemicalize site


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