ChemSpider 2D Image | methyl 2-[(3-amino-3-thioxopropyl)thio]acetate | C6H11NO2S2

methyl 2-[(3-amino-3-thioxopropyl)thio]acetate

  • Molecular FormulaC6H11NO2S2
  • Average mass193.287 Da
  • Monoisotopic mass193.023117 Da
  • ChemSpider ID2059227

More details:

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

[(3-Amino-3-thioxopropyl)sulfanyl]acétate de méthyle [French] [ACD/IUPAC Name]
175202-95-6 [RN]
Acetic acid, 2-[(3-amino-3-thioxopropyl)thio]-, methyl ester [ACD/Index Name]
Methyl [(3-amino-3-thioxopropyl)sulfanyl]acetate [ACD/IUPAC Name]
methyl 2-[(3-amino-3-thioxopropyl)thio]acetate
Methyl-[(3-amino-3-thioxopropyl)sulfanyl]acetat [German] [ACD/IUPAC Name]
[175202-95-6] [RN]
ACETICACID, 2-[(3-AMINO-3-THIOXOPROPYL)THIO]-, METHYL ESTER
methyl [(3-amino-3-thioxopropyl)thio]acetate
Methyl 2-((3-amino-3-thioxopropyl)thio)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_005037 [DBID]
ZINC02169228 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 308.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.1±30.7 °C
Index of Refraction: 1.570
Molar Refractivity: 50.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 73.20
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 73.20
Polar Surface Area: 110 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 153.7±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000758  (Modified Grain method)
    Subcooled liquid VP: 0.00254 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):  1.913e+005
       log Kow used: -0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -8.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0399
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8580  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0033  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7562
   Biowin6 (MITI Non-Linear Model):   0.8300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4385
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.339 Pa (0.00254 mm Hg)
  Log Koa (Koawin est  ): 7.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-006 
       Octanol/air (Koa) model:  5.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00032 
       Mackay model           :  0.000708 
       Octanol/air (Koa) model:  0.000431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5499 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.751E+006  hours   (1.563E+005 days)
    Half-Life from Model Lake : 4.092E+007  hours   (1.705E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00508         7.22         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

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