ChemSpider 2D Image | 7-Amino-9-(methylsulfanyl)-8-azaspiro[4.5]deca-6,9-diene-6,10-dicarbonitrile | C12H14N4S

7-Amino-9-(methylsulfanyl)-8-azaspiro[4.5]deca-6,9-diene-6,10-dicarbonitrile

  • Molecular FormulaC12H14N4S
  • Average mass246.331 Da
  • Monoisotopic mass246.093918 Da
  • ChemSpider ID571918

More details:

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

7-Amino-9-(methylsulfanyl)-8-azaspiro[4.5]deca-6,9-dien-6,10-dicarbonitril [German] [ACD/IUPAC Name]
7-Amino-9-(methylsulfanyl)-8-azaspiro[4.5]deca-6,9-diene-6,10-dicarbonitrile [ACD/IUPAC Name]
7-Amino-9-(méthylsulfanyl)-8-azaspiro[4.5]déca-6,9-diène-6,10-dicarbonitrile [French] [ACD/IUPAC Name]
8-Azaspiro[4.5]deca-6,9-diene-6,10-dicarbonitrile, 7-amino-9-(methylthio)- [ACD/Index Name]
202350-14-9 [RN]
7-amino-9-(methylthio)-8-azaspiro[4.5]deca-6,9-diene-6,10-dicarbonitrile
7-amino-9-methylsulfanyl-8-azaspiro[4.5]deca-6,9-diene-6,10-dicarbonitrile
7-Amino-9-methylsulfanyl-8-aza-spiro[4.5]deca-6,9-diene-6,10-dicarbonitrile

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

MLS000037782 [DBID]
SMR000038847 [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: 511.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 263.0±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 67.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 7.25
    ACD/KOC (pH 5.5): 142.11
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.52
    ACD/KOC (pH 7.4): 147.52
    Polar Surface Area: 111 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 65.6±5.0 dyne/cm
    Molar Volume: 188.8±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-008  (Modified Grain method)
    Subcooled liquid VP: 1.25E-006 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):  7.784e+004
       log Kow used: 0.29 (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:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -7.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3680
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3361
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2968
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (Koawin est  ): 8.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  3.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  0.0029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.2742 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.196 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.017500 E-17 cm3/molecule-sec
      Half-Life =    65.486 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4643
      Log Koc:  3.667 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.854E+006  hours   (1.189E+005 days)
    Half-Life from Model Lake : 3.113E+007  hours   (1.297E+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       0.00792         2.39         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 963 hr

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