ChemSpider 2D Image | 2-[(1,5-Dicyano-4-oxo-3-azaspiro[5.5]undec-1-en-2-yl)sulfanyl]acetamide | C14H16N4O2S

2-[(1,5-Dicyano-4-oxo-3-azaspiro[5.5]undec-1-en-2-yl)sulfanyl]acetamide

  • Molecular FormulaC14H16N4O2S
  • Average mass304.367 Da
  • Monoisotopic mass304.099396 Da
  • ChemSpider ID2111239

More details:

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

2-[(1,5-Dicyan-4-oxo-3-azaspiro[5.5]undec-1-en-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
2-[(1,5-Dicyano-4-oxo-3-azaspiro[5.5]undec-1-en-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
2-[(1,5-Dicyano-4-oxo-3-azaspiro[5.5]undéc-1-én-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
acetamide, 2-[(1,5-dicyano-4-hydroxy-3-azaspiro[5.5]undeca-1,3-dien-2-yl)thio]-
Acetamide, 2-[(1,5-dicyano-4-oxo-3-azaspiro[5.5]undec-1-en-2-yl)thio]- [ACD/Index Name]
185414-64-6 [RN]
2-(1,5-Dicyano-4-hydroxy-3-aza-spiro[5.5]undeca-1,3-dien-2-ylsulfanyl)-acetamide
2-(1,5-Dicyano-4-oxo-3-aza-spiro[5.5]undec-1-en-2-ylsulfanyl)-acetamide
2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]acetamide
2-[(1,5-dicyano-4-hydroxy-3-azaspiro[5.5]undeca-1,3-dien-2-yl)sulfanyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/32950030 [DBID]
BAS 00635186 [DBID]
ZINC04006044 [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: 663.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.5±3.0 kJ/mol
    Flash Point: 354.8±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 77.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    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: 145 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 70.4±5.0 dyne/cm
    Molar Volume: 222.9±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-013  (Modified Grain method)
    Subcooled liquid VP: 8.38E-011 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):  375.3
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.529E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -14.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4530
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0413  (months      )
   Biowin4 (Primary Survey Model) :   3.5356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4313
   Biowin6 (MITI Non-Linear Model):   0.1053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1685
 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):  1.12E-008 Pa (8.38E-011 mm Hg)
  Log Koa (Koawin est  ): 13.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  268 
       Octanol/air (Koa) model:  23.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6292 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.934 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1904
      Log Koc:  3.280 

 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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.082E+012  hours   (2.117E+011 days)
    Half-Life from Model Lake : 5.544E+013  hours   (2.31E+012 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       4.35e-005       7.85         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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