ChemSpider 2D Image | 9-Acetyl-2,4-diamino-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile | C13H15N5OS

9-Acetyl-2,4-diamino-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile

  • Molecular FormulaC13H15N5OS
  • Average mass289.356 Da
  • Monoisotopic mass289.099731 Da
  • ChemSpider ID2234531

More details:

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

3-Thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile, 9-acetyl-2,4-diamino- [ACD/Index Name]
9-Acetyl-2,4-diamino-3-thia-9-azaspiro[5.5]undeca-1,4-dien-1,5-dicarbonitril [German] [ACD/IUPAC Name]
9-Acetyl-2,4-diamino-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile [ACD/IUPAC Name]
9-Acetyl-2,4-diamino-3-thia-9-aza-spiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile
9-Acétyl-2,4-diamino-3-thia-9-azaspiro[5.5]undéca-1,4-diène-1,5-dicarbonitrile [French] [ACD/IUPAC Name]
3-acetyl-8,10-diamino-9-thia-3-azaspiro[5.5]undeca-7,10-diene-7,11-dicarbonitrile
445391-32-2 [RN]
4495-70-9 [RN]
AC1MGJ7V
AGN-PC-0KN39T
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/41063019 [DBID]
BAS 06900758 [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: 693.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.6±3.0 kJ/mol
    Flash Point: 373.3±31.5 °C
    Index of Refraction: 1.668
    Molar Refractivity: 76.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.66
    ACD/LogD (pH 5.5): 0.78
    ACD/BCF (pH 5.5): 2.29
    ACD/KOC (pH 5.5): 63.02
    ACD/LogD (pH 7.4): 0.78
    ACD/BCF (pH 7.4): 2.29
    ACD/KOC (pH 7.4): 63.04
    Polar Surface Area: 145 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 79.3±5.0 dyne/cm
    Molar Volume: 204.6±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) =  -2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-010  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  6.091e+004
       log Kow used: -2.59 (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 :   1.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.725E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.59  (KowWin est)
  Log Kaw used:  -14.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5577
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1775  (months      )
   Biowin4 (Primary Survey Model) :   3.4384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3347
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2711
 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):  3.64E-006 Pa (2.73E-008 mm Hg)
  Log Koa (Koawin est  ): 11.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.824 
       Octanol/air (Koa) model:  0.0807 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1684 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.393 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): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4187
      Log Koc:  3.622 

 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: -2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.214E+012  hours   (2.173E+011 days)
    Half-Life from Model Lake : 5.688E+013  hours   (2.37E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.03e-007       2.78         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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