ChemSpider 2D Image | Hycanthone | C20H24N2O2S

Hycanthone

  • Molecular FormulaC20H24N2O2S
  • Average mass356.482 Da
  • Monoisotopic mass356.155853 Da
  • ChemSpider ID3508

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

1-[(2-[DIETHYLAMINO]ETHYL)AMINO]-4-[HYDROXYMETHYL]-9H-THIOXANTHEN-9-ONE
1-[[2-(Diethylamino)ethyl]amino]-4-(hydroxymethyl)-9H-thioxanthen- 9-one
1-[[2-(Diethylamino)ethyl]amino]-4-(hydroxymethyl)-9H-thioxanthen-9-one
1-{[2-(Diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-on [German] [ACD/IUPAC Name]
1-{[2-(Diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one [ACD/IUPAC Name]
1-{[2-(Diéthylamino)éthyl]amino}-4-(hydroxyméthyl)-9H-thioxanthén-9-one [French] [ACD/IUPAC Name]
2207
221-463-7 [EINECS]
2BXX5EVN2A
3105-97-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS012237 [DBID]
AIDS-012237 [DBID]
BRN 1402722 [DBID]
CCRIS 957 [DBID]
D00541 [DBID]
DivK1c_000480 [DBID]
H9770_SIGMA [DBID]
KBio1_000480 [DBID]
KBio2_002081 [DBID]
KBio2_004649 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. It was formerly used (particularly as the monomethan esulfonic acid salt) as a schistosomicide for individual or mass treatement of infection with <ital>Schistosoma haematobium</ital> and <ital>S. mansoni</ital>, but due to its toxicity and concern abou t possible carcinogenicity, it has been replaced by other drugs such as praziquantel. ChEBI CHEBI:52768
    • Compound Source:

      synthetic Microsource [01503239]
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 570.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 298.9±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 105.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.49
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.49
Polar Surface Area: 78 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 285.1±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-011  (Modified Grain method)
    MP  (exp database):  101.9 deg C
    Subcooled liquid VP: 9.99E-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):  0.5528
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.510E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -16.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3044
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1591  (months      )
   Biowin4 (Primary Survey Model) :   3.0443  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1200
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4108
 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):  1.33E-008 Pa (9.99E-011 mm Hg)
  Log Koa (Koawin est  ): 20.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  225 
       Octanol/air (Koa) model:  1.22E+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 = 308.4840 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.964 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1159
      Log Koc:  3.064 

 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 = 1.334 (BCF = 21.57)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.911E+014  hours   (2.463E+013 days)
    Half-Life from Model Lake : 6.449E+015  hours   (2.687E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       5.23e-009       0.832        1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 3.14e+003 hr




                    

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