ChemSpider 2D Image | 9'-Methyl-3',5',9'-triazaspiro[cyclohexane-1,4'-tricyclo[5.3.3.0~1,6~]tridecane]-5'-en-2'-one | C16H25N3O

9'-Methyl-3',5',9'-triazaspiro[cyclohexane-1,4'-tricyclo[5.3.3.01,6]tridecane]-5'-en-2'-one

  • Molecular FormulaC16H25N3O
  • Average mass275.389 Da
  • Monoisotopic mass275.199768 Da
  • ChemSpider ID2237380

More details:

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

9'-Methyl-3',5',9'-triazaspiro[cyclohexane-1,4'-tricyclo[5.3.3.01,6]tridecane]-5'-en-2'-one [ACD/IUPAC Name]
1212489-23-0 [RN]
30152-65-9 [RN]
4-Spirocyclohexyl-9-methyl-3,5,9-triaza-tricyclo[5.3.3.0(1,6)]tridec-5-en-2-one
AC1MGPT7
AGN-PC-0JY65K
AYPMERHGGUTLLS-UHFFFAOYSA-N
CHEMBL1428480
HMS2301C19
MolPort-000-339-701
More...

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

BAS 09667694 [DBID]
MLS000065331 [DBID]
SMR000079033 [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: 479.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.5±28.7 °C
Index of Refraction: 1.691
Molar Refractivity: 77.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 2.23
ACD/KOC (pH 5.5): 22.73
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 52.95
ACD/KOC (pH 7.4): 539.68
Polar Surface Area: 45 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 203.5±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-008  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  11.25
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  510.28 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2535
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8573  (months      )
   Biowin4 (Primary Survey Model) :   3.0610  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2800
   Biowin6 (MITI Non-Linear Model):   0.0890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7154
 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):  0.000196 Pa (1.47E-006 mm Hg)
  Log Koa (Koawin est  ): 11.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.356 
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.3068 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5513
      Log Koc:  3.741 

 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 = 2.167 (BCF = 147)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.961E+006  hours   (2.484E+005 days)
    Half-Life from Model Lake : 6.503E+007  hours   (2.709E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00131         1.9          1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.35            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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