ChemSpider 2D Image | Umifenovir | C22H25BrN2O3S

Umifenovir

  • Molecular FormulaC22H25BrN2O3S
  • Average mass477.414 Da
  • Monoisotopic mass476.076904 Da
  • ChemSpider ID116151

More details:






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

131707-25-0 [RN]
1H-Indole-3-carboxylic acid, 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-, ethyl ester [ACD/Index Name]
6-Bromo-4-[(diméthylamino)méthyl]-5-hydroxy-1-méthyl-2-[(phénylsulfanyl)méthyl]-1H-indole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Arbidol
Ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carboxylate [ACD/IUPAC Name]
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylthio)methyl]-1H-indole-3-carboxylate
Ethyl-6-brom-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indol-3-carboxylat [German] [ACD/IUPAC Name]
Umifenovir [INN] [Wiki]
Umifenovir [Spanish] [INN]
Umifénovir [French] [INN]
More...

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

9271 [DBID]
93M09WW4RU [DBID]
A1957/0082320 [DBID]
ChemDiv1_000732 [DBID]
UNII:93M09WW4RU [DBID]
UNII-93M09WW4RU [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 591.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 311.7±30.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 121.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 44.33
    ACD/KOC (pH 5.5): 140.11
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 176.80
    ACD/KOC (pH 7.4): 558.85
    Polar Surface Area: 80 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 347.3±7.0 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) =  5.40
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  561.31  (Adapted Stein & Brown method)
        Melting Pt (deg C):  241.24  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.26E-013  (Modified Grain method)
        Subcooled liquid VP: 7.12E-011 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):  0.9452
           log Kow used: 5.40 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.5999 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.63E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.167E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.40  (KowWin est)
      Log Kaw used:  -15.452  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.852
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6227
       Biowin2 (Non-Linear Model)     :   0.2923
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9719  (months      )
       Biowin4 (Primary Survey Model) :   2.9910  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2293
       Biowin6 (MITI Non-Linear Model):   0.0013
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6476
     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):  9.49E-009 Pa (7.12E-011 mm Hg)
      Log Koa (Koawin est  ): 20.852
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  316 
           Octanol/air (Koa) model:  1.75E+008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 282.6212 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.249 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.012E+006
          Log Koc:  6.304 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.458 (BCF = 2872)
           log Kow used: 5.40 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.482E+014  hours   (6.176E+012 days)
        Half-Life from Model Lake : 1.617E+015  hours   (6.738E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              86.88  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    86.15  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       5.75e-007       0.908        1000       
       Water     4.47            1.44e+003    1000       
       Soil      64              2.88e+003    1000       
       Sediment  31.5            1.3e+004     0          
         Persistence Time: 4.11e+003 hr
    
    
    
    
                        

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