ChemSpider 2D Image | Methyl [(3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-en-2-yl)sulfanyl]acetate | C13H16N2O3S2

Methyl [(3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-en-2-yl)sulfanyl]acetate

  • Molecular FormulaC13H16N2O3S2
  • Average mass312.408 Da
  • Monoisotopic mass312.060242 Da
  • ChemSpider ID574805

More details:

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

[(3-Cyano-4-oxo-1-thia-5-azaspiro[5.5]undéc-2-én-2-yl)sulfanyl]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-en-2-yl)thio]-, methyl ester [ACD/Index Name]
Methyl [(3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-en-2-yl)sulfanyl]acetate [ACD/IUPAC Name]
Methyl-[(3-cyan-4-oxo-1-thia-5-azaspiro[5.5]undec-2-en-2-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
(3-Cyano-4-oxo-1-thia-5-aza-spiro[5.5]undec-2-en-2-ylsulfanyl)-acetic acid methyl ester
33050-28-1 [RN]
METHYL 2-({3-CYANO-4-OXO-1-THIA-5-AZASPIRO[5.5]UNDEC-2-EN-2-YL}SULFANYL)ACETATE
methyl 2-[(3-cyano-4-oxo-1-thia-5-azaspiro[5.5]undec-2-en-2-yl)sulfanyl]acetate

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

ChemDiv2_001066 [DBID]
MLS000036492 [DBID]
SMR000034643 [DBID]
ZINC00202339 [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: 483.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.2±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 79.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 47.08
    ACD/KOC (pH 5.5): 548.31
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.62
    ACD/KOC (pH 7.4): 542.89
    Polar Surface Area: 130 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 61.8±5.0 dyne/cm
    Molar Volume: 228.8±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-010  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  33.98
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58453 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.036E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -11.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1062
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5408
   Biowin6 (MITI Non-Linear Model):   0.2898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5478
 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):  3.37E-006 Pa (2.53E-008 mm Hg)
  Log Koa (Koawin est  ): 14.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  96.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6013 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.217 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  576.7
      Log Koc:  2.761 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+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 = 1.302 (BCF = 20.04)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.173E+010  hours   (1.739E+009 days)
    Half-Life from Model Lake : 4.552E+011  hours   (1.897E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       1.01e-005       10.4         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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