ChemSpider 2D Image | melarsoprol | C12H15AsN6OS2

melarsoprol

  • Molecular FormulaC12H15AsN6OS2
  • Average mass398.339 Da
  • Monoisotopic mass397.996460 Da
  • ChemSpider ID9889

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(2-{4-[(4,6-Diamino-1,3,5-triazin-2-yl)amino]phenyl}-1,3,2-dithiarsolan-4-yl)methanol [ACD/IUPAC Name]
(2-{4-[(4,6-Diamino-1,3,5-triazin-2-yl)amino]phenyl}-1,3,2-dithiarsolan-4-yl)methanol [German] [ACD/IUPAC Name]
(2-{4-[(4,6-Diamino-1,3,5-triazin-2-yl)amino]phényl}-1,3,2-dithiarsolan-4-yl)méthanol [French] [ACD/IUPAC Name]
1,3,2-Dithiarsolane-4-methanol, 2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl]- [ACD/Index Name]
2-(4-Melamin-2-ylphenyl)-4-hydroxymethyl-1,3-dithia-2-arsolane
2-[4-[(4,6-Diamino-1,3,5-triazin-2-yl)amino]phenyl]-1,3,2-dithiarsolane-4-methanol
207-793-4 [EINECS]
2-p-(4,6-Diamino-s-triazin-2-ylamino)phenyl-4-hydroxymethyl-1,3,2-dithiarsoline
494-79-1 [RN]
melarsoprol [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

457 [DBID]
AIDS007934 [DBID]
AIDS-007934 [DBID]
C08001 [DBID]
D00832 [DBID]
RP 3854 [DBID]

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

    Density:
    Boiling Point: 688.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.0±3.0 kJ/mol
    Flash Point: 370.2±34.3 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 7
    #H bond donors: 6
    #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: 174 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) =  1.41
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  585.93  (Adapted Stein & Brown method)
        Melting Pt (deg C):  252.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.35E-015  (Modified Grain method)
        Subcooled liquid VP: 4.07E-013 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):  196.2
           log Kow used: 1.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  151.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Anilines (amino-meta)
           Triazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   Incomplete
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.606E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Can Not Estimate (can not calculate HenryLC)
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0249
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8282  (months      )
       Biowin4 (Primary Survey Model) :   3.0198  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5536
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3791
     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):  5.43E-011 Pa (4.07E-013 mm Hg)
      Log Koa (): not available
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.53E+004 
           Octanol/air (Koa) model:  not available
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  not available
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 171.7618 E-12 cm3/molecule-sec
          Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.747 Hrs
       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    :  1698
          Log Koc:  3.230 
    
     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 = -0.585 (BCF = 0.2602)
           log Kow used: 1.41 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.61E-018 atm-m3/mole  (calculated from VP/WS)
        Half-Life from Model River:  3.24E+014  hours   (1.35E+013 days)
        Half-Life from Model Lake : 3.535E+015  hours   (1.473E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.95  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.86  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       0.000127        1.49         1000       
       Water     36.5            1.44e+003    1000       
       Soil      63.4            2.88e+003    1000       
       Sediment  0.0895          1.3e+004     0          
         Persistence Time: 1.44e+003 hr
    
    
    
    
                        

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