ChemSpider 2D Image | carmoxirole | C24H26N2O2

carmoxirole

  • Molecular FormulaC24H26N2O2
  • Average mass374.475 Da
  • Monoisotopic mass374.199432 Da
  • ChemSpider ID51715

More details:

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

1H-Indole-5-carboxylic acid, 3-[4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl]- [ACD/Index Name]
3-[4-(3,6-Dihydro-4-phenyl-1(2H)-pyridinyl)butyl]-1H-indole-5-carboxylic acid
3-[4-(4-Phenyl-3,6-dihydro-1(2H)-pyridinyl)butyl]-1H-indol-5-carbonsäure [German] [ACD/IUPAC Name]
3-[4-(4-Phenyl-3,6-dihydro-1(2H)-pyridinyl)butyl]-1H-indole-5-carboxylic acid [ACD/IUPAC Name]
3-[4-(4-Phenyl-3,6-dihydropyridin-1(2H)-yl)butyl]-1H-indole-5-carboxylic acid
98323-83-2 [RN]
Acide 3-[4-(4-phényl-3,6-dihydro-1(2H)-pyridinyl)butyl]-1H-indole-5-carboxylique [French] [ACD/IUPAC Name]
carmoxirol
carmoxirole [INN]
carmoxirolum
More...

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

6331 [DBID]
CHEBI:64200 [DBID]
  • Miscellaneous

    • Chemical Class:

      An indolecarboxylic acid that is indole-5-carboxylic acid bearing an additional 4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl substituent at position 3. Selective, peripherally acting dopamine D<sm allsub>2</smallsub> receptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. ChEBI CHEBI:64200
      An indolecarboxylic acid that is indole-5-carboxylic acid bearing an additional 4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl substituent at position 3. Selective, peripherally acting dopamine D2 r eceptor agonist. Modulates noradrenalin release and sympathetic activation. Displays antihypertensive properties in vivo. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64200, CHEBI:64200

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

Density: 1.2±0.1 g/cm3
Boiling Point: 621.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 329.7±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 10.44
ACD/KOC (pH 5.5): 35.92
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 10.64
ACD/KOC (pH 7.4): 36.60
Polar Surface Area: 56 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 309.2±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-012  (Modified Grain method)
    Subcooled liquid VP: 6.77E-010 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):  0.02864
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.213E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -13.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7236
   Biowin2 (Non-Linear Model)     :   0.5663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1518  (months      )
   Biowin4 (Primary Survey Model) :   2.9636  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1221
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0913
 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):  9.03E-008 Pa (6.77E-010 mm Hg)
  Log Koa (Koawin est  ): 19.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.2 
       Octanol/air (Koa) model:  7.6E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.5921 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.944 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.109E+005
      Log Koc:  5.786 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+012  hours   (5.093E+010 days)
    Half-Life from Model Lake : 1.333E+013  hours   (5.556E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       5.02e-006       0.233        1000       
   Water     2.24            1.44e+003    1000       
   Soil      49.3            2.88e+003    1000       
   Sediment  48.5            1.3e+004     0          
     Persistence Time: 5.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement