ChemSpider 2D Image | Brombuterol | C12H18Br2N2O

Brombuterol

  • Molecular FormulaC12H18Br2N2O
  • Average mass366.092 Da
  • Monoisotopic mass363.978577 Da
  • ChemSpider ID2341851

More details:






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

1-(4-Amino-3,5-dibromophenyl)-2-[(2-methyl-2-propanyl)amino]ethanol [ACD/IUPAC Name]
1-(4-Amino-3,5-dibromophényl)-2-[(2-méthyl-2-propanyl)amino]éthanol [French] [ACD/IUPAC Name]
1-(4-Amino-3,5-dibromphenyl)-2-[(2-methyl-2-propanyl)amino]ethanol [German] [ACD/IUPAC Name]
41937-02-4 [RN]
Benzenemethanol, 4-amino-3,5-dibromo-α-(((1,1-dimethylethyl)amino)methyl)-
Benzenemethanol, 4-amino-3,5-dibromo-α-[[(1,1-dimethylethyl)amino]methyl]- [ACD/Index Name]
Brombuterol
1-(4-Amino-3,5-dibromophenyl)-2-(tert-butylamino)ethanol
1-(4-Amino-3,5-dibromo-phenyl)-2-tert-butylamino-ethanol
Benzenemethanol, 4-amino-3,5-dibromo-a-[[(1,1-dimethylethyl)amino]methyl]-
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1157
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1157
      no pictogram Axon Medchem 1157
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1157
      Warning Axon Medchem 1157

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

Density: 1.6±0.1 g/cm3
Boiling Point: 456.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 229.7±27.3 °C
Index of Refraction: 1.603
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.53
Polar Surface Area: 58 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 230.0±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-009  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  376.2
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43198 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 :   8.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.798E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -12.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2475
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9555  (months      )
   Biowin4 (Primary Survey Model) :   2.9234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1182
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1636
 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):  2.03E-005 Pa (1.52E-007 mm Hg)
  Log Koa (Koawin est  ): 14.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  217 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6809 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.882 (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 = 0.568 (BCF = 3.696)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.309E+011  hours   (5.453E+009 days)
    Half-Life from Model Lake : 1.428E+012  hours   (5.949E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       3.79e-007       3            1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 2.36e+003 hr




                    

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