ChemSpider 2D Image | Mivotilate | C12H14N2O3S3

Mivotilate

  • Molecular FormulaC12H14N2O3S3
  • Average mass330.446 Da
  • Monoisotopic mass330.016663 Da
  • ChemSpider ID130636

More details:






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

130112-42-4 [RN]
1-Methylethyl 2-(1,3-dithietan-2-ylidene)-3-[(4-methyl-2-thiazolyl)amino]-3-oxopropanoate
2-(1,3-Dithiétan-2-ylidène)-3-[(4-méthyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate d'isopropyle [French] [ACD/IUPAC Name]
2-(1,3-Dithietan-2-ylidene)-3-[(4-methyl-2-thiazolyl)amino]-3-oxo-propanoic acid 1-methylethyl ester
Isopropyl 2-(1,3-dithietan-2-ylidene)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoate [ACD/IUPAC Name]
Isopropyl-2-(1,3-dithietan-2-yliden)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxopropanoat [German] [ACD/IUPAC Name]
Isopropyl-2-(1,3-dithietane-2-ylidene)-2[N-(4-methyl2-thiazol-2-yl)carbamoyl] acetate
MFCD02752797
mivotilate [French] [INN]
Mivotilate [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0789652QUL [DBID]
7727 [DBID]
CCRIS 8469 [DBID]
UNII:0789652QUL [DBID]
UNII-0789652QUL [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.681
    Molar Refractivity: 85.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 11.73
    ACD/KOC (pH 5.5): 129.38
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.22
    Polar Surface Area: 147 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 71.7±3.0 dyne/cm
    Molar Volume: 225.1±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) =  3.21
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  486.27  (Adapted Stein & Brown method)
        Melting Pt (deg C):  206.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.34E-010  (Modified Grain method)
        Subcooled liquid VP: 6.09E-008 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):  14.83
           log Kow used: 3.21 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5027.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.86E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.152E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.21  (KowWin est)
      Log Kaw used:  -15.932  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.142
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0292
       Biowin2 (Non-Linear Model)     :   0.9965
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4801  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7369  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2190
       Biowin6 (MITI Non-Linear Model):   0.0440
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4721
     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):  8.12E-006 Pa (6.09E-008 mm Hg)
      Log Koa (Koawin est  ): 19.142
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.369 
           Octanol/air (Koa) model:  3.4E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.93 
           Mackay model           :  0.967 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  42.3482 E-12 cm3/molecule-sec
          Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.031 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  577.2
          Log Koc:  2.761 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.469E-003  L/mol-sec
      Kb Half-Life at pH 8:      14.952  years  
      Kb Half-Life at pH 7:     149.517  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.769 (BCF = 58.75)
           log Kow used: 3.21 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.721E+014  hours   (1.551E+013 days)
        Half-Life from Model Lake :  4.06E+015  hours   (1.691E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.93  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.79  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       4.48e-010       5.84         1000       
       Water     12.2            900          1000       
       Soil      87.4            1.8e+003     1000       
       Sediment  0.447           8.1e+003     0          
         Persistence Time: 1.81e+003 hr
    
    
    
    
                        

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