ChemSpider 2D Image | Midesteine | C12H13NO3S3

Midesteine

  • Molecular FormulaC12H13NO3S3
  • Average mass315.431 Da
  • Monoisotopic mass315.005768 Da
  • ChemSpider ID59249

More details:

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

(±)-2-(Thiophen-2-ylcarbonylthio)-N-(2-oxo-2,3,4,5-tetrahydrothiophen-3-yl)propionamide
(±)-S-(1-Methyl-2-oxo-2-((2-oxotetrahydro-3-thienyl)amino)ethyl) 2-Thiophenecarbothioate
2-Thiophènecarbothioate de S-{1-oxo-1-[(2-oxotétrahydro-3-thiophényl)amino]-2-propanyle} [French] [ACD/IUPAC Name]
2-Thiophenecarbothioic Acid S-Ester with (±)-2-Mercapto-N-(tetrahydro-2-oxo-3-thienyl)propionamide
2-Thiophenecarbothioic acid, S-[1-methyl-2-oxo-2-[(tetrahydro-2-oxo-3-thienyl)amino]ethyl] ester [ACD/Index Name]
94149-41-4 [RN]
Midesteina [Spanish] [INN]
midesteína [Spanish] [INN]
Midesteine [INN]
midestéine [French] [INN]
More...

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

6572 [DBID]
90K2YE9FTO [DBID]
UNII:90K2YE9FTO [DBID]
MR 889 [DBID]
MR-889 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 559.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.0±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 79.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.16
ACD/KOC (pH 5.5): 142.39
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.16
ACD/KOC (pH 7.4): 142.39
Polar Surface Area: 142 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 220.7±5.0 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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-010  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  3090
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.989E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -11.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8075
   Biowin2 (Non-Linear Model)     :   0.7722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0733
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4641
 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):  3.87E-006 Pa (2.9E-008 mm Hg)
  Log Koa (Koawin est  ): 12.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  0.813 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2614 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129.9
      Log Koc:  2.114 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.537E+010  hours   (1.474E+009 days)
    Half-Life from Model Lake : 3.858E+011  hours   (1.608E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.74e-005       7.72         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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