ChemSpider 2D Image | Pyrantel | C11H14N2S

Pyrantel

  • Molecular FormulaC11H14N2S
  • Average mass206.307 Da
  • Monoisotopic mass206.087769 Da
  • ChemSpider ID618121
  • Double-bond stereo - Double-bond stereo


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Featured data source



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

(E)-1,4,5,6-Tetrahydro-1-methyl-2-[2-(2-thienyl)ethenyl]pyrimidine
1-methyl-2-(2-thiophen-2-ylethenyl)-5,6-dihydro-4H-pyrimidine
1-Methyl-2-[(E)-2-(2-thienyl)ethenyl]-1,4,5,6-tetrahydropyrimidine
1-Méthyl-2-[(E)-2-(2-thiényl)éthènyl]-1,4,5,6-tétrahydropyrimidine
1-Methyl-2-[(E)-2-(2-thienyl)vinyl]-1,4,5,6-tetrahydropyrimidin [German] [ACD/IUPAC Name]
1-Methyl-2-[(E)-2-(2-thienyl)vinyl]-1,4,5,6-tetrahydropyrimidine [ACD/IUPAC Name]
1-Méthyl-2-[(E)-2-(2-thiényl)vinyl]-1,4,5,6-tétrahydropyrimidine [French] [ACD/IUPAC Name]
1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,4,5,6-tetrahydropyrimidine
2228
239-774-1 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07409 [DBID]
HSDB 3252 [DBID]
TimTec1_002545 [DBID]
ZERO/001489 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A carboxamidine that is 1,4,5,6-tetrahydropyrimidine that is substituted at position 1 by a methyl group and at position 2 by an (<stereo>E</stereo>)-2-(2-thienyl)vinyl group. It is used, particularly as the embonate [4,4'-methylenebis(3-hydroxy-2-naphthoate)] salt, as an anthelmintic that is effective against intestinal nematodes including threadworms, roundworms and hookworms, and is included in the WHO 'Model List of Essential Medicines'. ChEBI CHEBI:8654
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 324.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 150.0±28.4 °C
Index of Refraction: 1.607
Molar Refractivity: 62.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.83
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.83
Polar Surface Area: 44 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 181.8±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-005  (Modified Grain method)
    MP  (exp database):  178.5 deg C
    Subcooled liquid VP: 0.000818 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):  84.53
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  408.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.680E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -5.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6493
   Biowin2 (Non-Linear Model)     :   0.5198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1950
   Biowin6 (MITI Non-Linear Model):   0.0925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0369
 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):  0.109 Pa (0.000818 mm Hg)
  Log Koa (Koawin est  ): 8.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-005 
       Octanol/air (Koa) model:  0.000184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000993 
       Mackay model           :  0.0022 
       Octanol/air (Koa) model:  0.0145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.8704 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 153.4704 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.880 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.836 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7917
      Log Koc:  3.899 

 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 = 1.718 (BCF = 52.22)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.869E+004  hours   (778.7 days)
    Half-Life from Model Lake :  2.04E+005  hours   (8500 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.0616          1.65         1000       
   Water     17.9            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.558           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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