ChemSpider 2D Image | 2-Amino-1-methyl-8-(3-pyridinyl)-7,9-dioxa-1,3-diazaspiro[4.5]dec-2-en-4-one | C12H14N4O3

2-Amino-1-methyl-8-(3-pyridinyl)-7,9-dioxa-1,3-diazaspiro[4.5]dec-2-en-4-one

  • Molecular FormulaC12H14N4O3
  • Average mass262.265 Da
  • Monoisotopic mass262.106598 Da
  • ChemSpider ID664689

More details:

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

2-Amino-1-methyl-8-(3-pyridinyl)-7,9-dioxa-1,3-diazaspiro[4.5]dec-2-en-4-on [German] [ACD/IUPAC Name]
2-Amino-1-methyl-8-(3-pyridinyl)-7,9-dioxa-1,3-diazaspiro[4.5]dec-2-en-4-one [ACD/IUPAC Name]
2-Amino-1-méthyl-8-(3-pyridinyl)-7,9-dioxa-1,3-diazaspiro[4.5]déc-2-én-4-one [French] [ACD/IUPAC Name]
2-amino-1-methyl-8-(pyridin-3-yl)-7,9-dioxa-1,3-diazaspiro[4.5]dec-2-en-4-one
7,9-Dioxa-1,3-diazaspiro[4.5]dec-2-en-4-one, 2-amino-1-methyl-8-(3-pyridinyl)- [ACD/Index Name]
2-amino-1-methyl-8-pyridin-3-yl-7,9-dioxa-1,3-diazaspiro[4.5]dec-2-en-4-one
2-Amino-1-methyl-8-pyridin-3-yl-7,9-dioxa-1,3-diaza-spiro[4.5]dec-2-en-4-one
374616-87-2 [RN]
3-AMINO-4-METHYL-8-PYRIDIN-3-YL-7,9-DIOXA-2,4-DIAZASPIRO[4.5]DEC-2-EN-1-ONE
6148-44-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/37389006 [DBID]
BIM-0001660.P001 [DBID]
CBMicro_001729 [DBID]
ZINC00227774 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 462.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.2±31.5 °C
    Index of Refraction: 1.695
    Molar Refractivity: 66.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.07
    ACD/LogD (pH 5.5): -0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.65
    ACD/LogD (pH 7.4): -0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 23.33
    Polar Surface Area: 90 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 63.4±7.0 dyne/cm
    Molar Volume: 172.1±7.0 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) =  -1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-008  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  1e+006
       log Kow used: -1.48 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.340E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.48  (KowWin est)
  Log Kaw used:  -17.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4105
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1760  (months      )
   Biowin4 (Primary Survey Model) :   3.2777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0319
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0398
 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):  0.000332 Pa (2.49E-006 mm Hg)
  Log Koa (Koawin est  ): 15.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00904 
       Octanol/air (Koa) model:  1.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.246 
       Mackay model           :  0.42 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.6827 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  284.5
      Log Koc:  2.454 

 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: -1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.206E+015  hours   (3.836E+014 days)
    Half-Life from Model Lake : 1.004E+017  hours   (4.184E+015 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       1.71e-012       1.82         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

    Click to predict properties on the Chemicalize site


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