ChemSpider 2D Image | Fenoldopam | C16H16ClNO3

Fenoldopam

  • Molecular FormulaC16H16ClNO3
  • Average mass305.756 Da
  • Monoisotopic mass305.081879 Da
  • ChemSpider ID3224

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

1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-1-(4-hydroxyphenyl)- [ACD/Index Name]
266-612-7 [EINECS]
4673
67227-56-9 [RN]
6-Chlor-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7,8-diol [German] [ACD/IUPAC Name]
6-Chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol [ACD/IUPAC Name]
6-Chloro-1-(4-hydroxyphényl)-2,3,4,5-tétrahydro-1H-3-benzazépine-7,8-diol [French] [ACD/IUPAC Name]
6-Chloro-2,3,4,5-tetrahydro-1-(4-hydroxyphenyl)-1H-3-benzazepine-7,8-diol
6-Chloro-7,8-dihydroxy-1-p-hydroxyphenyl-2,3,4,5-tetrahydro-1H-3-benzazepine
Fenoldopam [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

97BT14C36A [DBID]
C07693 [DBID]
SKF 82526 [DBID]
SKF-82526 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C01CA19 Wikidata Q2357007
    • Bio Activity:

      Dopamine Receptor MedChem Express HY-B0735
      Fenoldopam(SKF 82526) is a drug and synthetic benzazepine derivative which acts as a selective D1 receptor partial agonist. MedChem Express
      Fenoldopam(SKF 82526) is a drug and synthetic benzazepine derivative which acts as a selective D1 receptor partial agonist.; Target: D1 Receptor; Fenoldopam is a selective dopamine-1 (DA1) agonist with natriuretic/diuretic properties. MedChem Express HY-B0735
      Fenoldopam(SKF 82526) is a drug and synthetic benzazepine derivative which acts as a selective D1 receptor partial agonist.;Target: D1 ReceptorFenoldopam is a selective dopamine-1 (DA1) agonist with natriuretic/diuretic properties. Fenoldopam stimulated cAMP accumulation in LLC-PK1 cells in a dose-dependent manner, an effect which could be blocked by the DA1-selective antagonist Sch 23390. Although fenoldopam was more potent than DA (EC50 55.5 +/- 7.75 nM vs. 1.65 +/- 0.64 microM) in stimulating cAMP accumulation in LLC-PK1 cells, the maximum stimulation obtained by fenoldopam was only 37% of the maximum stimulation obtained by DA(Emax 13.0 +/- 2.95 pmol/mg of protein vs. 35.6 +/- 10.19 pmol/mg of protein) [1]. Fenoldopam is a selective dopamine1 (DA1) receptor agonist. Most of the DA1 receptor agonist activity of fenoldopam resides in the R-enantiomer, which also shows weaker alpha 2-adrenoceptor antagonist activity Fenoldopam produces vasodilation in vascular beds that are rich i MedChem Express HY-B0735
      GPCR/G protein MedChem Express HY-B0735
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-B0735

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

Density: 1.4±0.1 g/cm3
Boiling Point: 522.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 269.9±30.1 °C
Index of Refraction: 1.656
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.24
Polar Surface Area: 73 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 221.5±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) =  2.56
    Log Kow (Exper. database match) =  2.39
       Exper. Ref:  Adlard,M et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-011  (Modified Grain method)
    Subcooled liquid VP: 3.19E-009 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):  4003
       log Kow used: 2.39 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1062.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.472E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (exp database)
  Log Kaw used:  -17.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0302
   Biowin2 (Non-Linear Model)     :   0.8377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3608  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0497
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0671
 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):  4.25E-007 Pa (3.19E-009 mm Hg)
  Log Koa (Koawin est  ): 20.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05 
       Octanol/air (Koa) model:  2.52E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.0791 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.399E+005
      Log Koc:  5.732 

 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 = 1.140 (BCF = 13.81)
       log Kow used: 2.39 (expkow database)

 Volatilization from Water:
    Henry LC:  5.85E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.75E+016  hours   (7.292E+014 days)
    Half-Life from Model Lake : 1.909E+017  hours   (7.955E+015 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       1.84e-010       1.47         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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