ChemSpider 2D Image | Meluadrine | C12H18ClNO2

Meluadrine

  • Molecular FormulaC12H18ClNO2
  • Average mass243.730 Da
  • Monoisotopic mass243.102600 Da
  • ChemSpider ID142963

More details:

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

2-Chloro-α-(((1,1-dimethylethyl)amino)methyl)-4-hydroxybenzenemethanol
3-Chlor-4-{1-hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}phenol [German] [ACD/IUPAC Name]
3-Chloro-4-{1-hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}phenol [ACD/IUPAC Name]
3-Chloro-4-{1-hydroxy-2-[(2-méthyl-2-propanyl)amino]éthyl}phénol [French] [ACD/IUPAC Name]
58020-43-2 [RN]
Benzenemethanol, 2-chloro-α-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy- [ACD/Index Name]
Meluadrine [INN]
[58020-43-2] [RN]
1-(2-chloro-4-hydroxyphenyl)-tert-butylaminoethanol
134865-33-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Hoku-81 [DBID]
Hoku 81 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Adrenergic Receptor MedChem Express HY-50291
      GPCR/G protein MedChem Express HY-50291
      GPCR/G protein; MedChem Express HY-50291
      HOKU-81, a new bronchodilator, is one of the metabolites of tulobuterol. MedChem Express http://www.medchemexpress.com/mk-0893.html, HY-50291
      HOKU-81, a new bronchodilator, is one of the metabolites of tulobuterol. ;IC50 Value: ;Target: Adrenergic ReceptorEffects of HOKU-81 on isolated trachea and atria of guinea pigs were compared with those of various bronchodilators. HOKU-81 appears to be a potent and selective beta 2-stimulant with a slight inotropic action. HOKU-81 was approximately 8 times more potent than tulobuterol, approximately twice as potent as salbutamol, and approximately as potent as isoprenaline in relaxing effect on the isolated tracheal smooth muscle preparation of guinea pigs. This effect of HOKU-81 seems to be due to direct action on the adrenergic beta-receptor. MedChem Express HY-50291

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 190.9±26.5 °C
Index of Refraction: 1.557
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.22
Polar Surface Area: 52 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 205.8±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-007  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  2.926e+004
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9007e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.614E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6935
   Biowin2 (Non-Linear Model)     :   0.2583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3850
   Biowin6 (MITI Non-Linear Model):   0.1179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0244
 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):  0.000592 Pa (4.44E-006 mm Hg)
  Log Koa (Koawin est  ): 14.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00507 
       Octanol/air (Koa) model:  31.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.155 
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.0300 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  541.8
      Log Koc:  2.734 

 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 = 0.030 (BCF = 1.071)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.746E+010  hours   (3.228E+009 days)
    Half-Life from Model Lake : 8.451E+011  hours   (3.521E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       1.48e-007       2.31         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

Click to predict properties on the Chemicalize site


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