ChemSpider 2D Image | moricizine | C22H25N3O4S

moricizine

  • Molecular FormulaC22H25N3O4S
  • Average mass427.517 Da
  • Monoisotopic mass427.156586 Da
  • ChemSpider ID31872

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

{10-[3-(4-Morpholinyl)propanoyl]-10H-phénothiazin-2-yl}carbamate d'éthyle [French] [ACD/IUPAC Name]
250-854-5 [EINECS]
2998
2GT1D0TMX1
31883-05-3 [RN]
Carbamic acid, (10-(3-(4-morpholinyl)-1-oxopropyl)-10H-phenothiazin-2-yl)-, ethyl ester
CARBAMIC ACID, [10-[3-(4-MORPHOLINYL)-1-OXOPROPYL]-10H-PHENOTHIAZIN-2-YL]-, ETHYL ESTER
Carbamic acid, N-[10-[3-(4-morpholinyl)-1-oxopropyl]-10H-phenothiazin-2-yl]-, ethyl ester [ACD/Index Name]
ethyl [10-(3-morpholin-4-ylpropanoyl)-10H-phenothiazin-2-yl]carbamate
Ethyl {10-[3-(4-morpholinyl)propanoyl]-10H-phenothiazin-2-yl}carbamate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01947592 [DBID]
C07743 [DBID]
CBDivE_008814 [DBID]
En 313 [DBID]
G 214 [DBID]
NCGC00016809-01 [DBID]
Prestwick0_001051 [DBID]
Prestwick1_001051 [DBID]
SPBio_002931 [DBID]
TimTec1_000772 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C01BG01 Wikidata Q904071
    • Chemical Class:

      A phenothiazine substituted on the nitrogen by a 3-(morpholin-4-yl)propanoyl group, and at position 2 by an (ethoxycarbonyl)amino group. ChEBI CHEBI:6997
    • Bio Activity:

      Membrane Tranporter/Ion Channel MedChem Express HY-B0615
      Membrane Tranporter/Ion Channel; MedChem Express HY-B0615
      Moricizine is an antiarrhythmia agent used primarily for ventricular rhythm disturbances. MedChem Express
      Moricizine is an antiarrhythmia agent used primarily for ventricular rhythm disturbances.; Target: Sodium Channel; Moricizine is an antiarrhythmia agent used primarily for ventricular rhythm disturbances. MedChem Express HY-B0615
      Moricizine is an antiarrhythmia agent used primarily for ventricular rhythm disturbances.;Target: Sodium ChannelMoricizine is an antiarrhythmia agent used primarily for ventricular rhythm disturbances. Moricizine works by inhibiting the rapid inward sodium current across myocardial cell membranes. Moricizine induced the tonic block of INa with the apparent dissociation constant (Kd,app) of 6.3 microM at -100 mV and 99.3 microM at -140 mV. Moricizine at 30 microM shifted the h infinity curve to the hyperpolarizing direction by 8.6 +/- 2.4 mV. Moricizine also produced the phasic block of INa, which was enhanced with the increase in the duration of train pulses, and was more prominent with a holding potential (HP) of -100 mV than with an HP of -140 mV. Moricizine would exert an antiarrhythmic action on atrial myocytes, as well as on ventricular myocytes, by blocking Na+ channels with a high affinity to the inactivated state and a slow dissociation kinetics [1]. MedChem Express HY-B0615
      Sodium Channel MedChem Express HY-B0615

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

Density: 1.3±0.1 g/cm3
Boiling Point: 625.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.8±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 18.41
ACD/KOC (pH 5.5): 153.57
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 139.42
ACD/KOC (pH 7.4): 1163.17
Polar Surface Area: 96 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 324.9±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) =  1.97
    Log Kow (Exper. database match) =  2.98
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-011  (Modified Grain method)
    MP  (exp database):  156-157 deg C
    Subcooled liquid VP: 7.02E-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):  0.4568
       log Kow used: 2.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  356.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.965E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (exp database)
  Log Kaw used:  -14.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2811
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8900  (months      )
   Biowin4 (Primary Survey Model) :   3.3322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2749
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2136
 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):  9.36E-008 Pa (7.02E-010 mm Hg)
  Log Koa (Koawin est  ): 17.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.1 
       Octanol/air (Koa) model:  1.77E+005 
   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 = 354.6653 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.714 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.459E+004
      Log Koc:  4.164 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.426E-004  L/mol-sec
  Kb Half-Life at pH 8:      40.475  years  
  Kb Half-Life at pH 7:     404.755  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.595 (BCF = 39.32)
       log Kow used: 2.98 (expkow database)

 Volatilization from Water:
    Henry LC:  3.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.748E+013  hours   (1.562E+012 days)
    Half-Life from Model Lake : 4.089E+014  hours   (1.704E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       3.33e-008       0.724        1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

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