ChemSpider 2D Image | Pyrvinium | C26H28N3

Pyrvinium

  • Molecular FormulaC26H28N3
  • Average mass382.520 Da
  • Monoisotopic mass382.227783 Da
  • ChemSpider ID21125

  • Charge - Charge

More details:

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

6-(Dimethylamino)-2-[(E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)vinyl]-1-methylchinolinium [German] [ACD/IUPAC Name]
6-(Diméthylamino)-2-[(E)-2-(2,5-diméthyl-1-phényl-1H-pyrrol-3-yl)vinyl]-1-méthylquinoléinium [French] [ACD/IUPAC Name]
6-(Dimethylamino)-2-[(E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)vinyl]-1-methylquinolinium [ACD/IUPAC Name]
7187-62-4 [RN]
Pyrvinium [Wiki]
Quinolinium, 6-(dimethylamino)-2-[(E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-1-methyl- [ACD/Index Name]
6-(Dimethylamino)-2-(2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl)-1-methylquinolinium
6-(dimethylamino)-2-[(E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-1-methylquinolinium
DB06816
Pyrvinum
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6B9991FLU3 [DBID]
C07412 [DBID]
HSDB 3178 [DBID]
UNII:6B9991FLU3 [DBID]
UNII-6B9991FLU3 [DBID]
  • Miscellaneous

    • Chemical Class:

      A quinolinium ion that is 1-methylquinolinium substituted by dimethylamino group at position 6 and a (E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl at position 2. It is a anthelminthic drug acti ve against pinworms. The salts of pyrvinium can also be used as anticancer agents. ChEBI CHEBI:8687
      A quinolinium ion that is 1-methylquinolinium substituted by dimethylamino group at position 6 and a (E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl at position; 2. It is a anthelminthic drug ac tive against pinworms. The salts of pyrvinium can also be used as anticancer agents. ChEBI CHEBI:8687

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 12 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-011  (Modified Grain method)
    Subcooled liquid VP: 6.8E-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):  0.003116
       log Kow used: 7.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16185 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.173E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.14  (KowWin est)
  Log Kaw used:  -11.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5976
   Biowin2 (Non-Linear Model)     :   0.1554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9713  (months      )
   Biowin4 (Primary Survey Model) :   2.8757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3238
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1996
 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):  9.07E-007 Pa (6.8E-009 mm Hg)
  Log Koa (Koawin est  ): 18.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31 
       Octanol/air (Koa) model:  2.07E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 451.5839 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 459.1839 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   17.054 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   16.771 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.219E+007
      Log Koc:  7.794 

 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 = 4.614 (BCF = 4.111e+004)
       log Kow used: 7.14 (estimated)

 Volatilization from Water:
    Henry LC:  4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.863E+010  hours   (1.193E+009 days)
    Half-Life from Model Lake : 3.123E+011  hours   (1.301E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       1.71e-005       0.451        1000       
   Water     1.26            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  56              1.3e+004     0          
     Persistence Time: 6.14e+003 hr

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