ChemSpider 2D Image | 2',2',5,7-Tetramethyltetrahydro-6H-spiro[1,3-diazatricyclo[3.3.1.1~3,7~]decane-2,4'-pyran]-6-one | C16H26N2O2

2',2',5,7-Tetramethyltetrahydro-6H-spiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,4'-pyran]-6-one

  • Molecular FormulaC16H26N2O2
  • Average mass278.390 Da
  • Monoisotopic mass278.199432 Da
  • ChemSpider ID714690

More details:

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

2',2',5,7-Tetramethyltetrahydro-6H-spiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,4'-pyran]-6-one [ACD/IUPAC Name]
Spiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,4'-[4H]pyran]-6-one, tetrahydro-2',2',5,7-tetramethyl- [ACD/Index Name]
176976-54-8 [RN]
2',2',5,7-tetramethyl-3',4',5',6'-tetrahydrospiro(1,3-diazaadamantane-2,4'-[2'H]-pyran)-6-one
2',2',5,7-Tetramethyl-6-oxospiro(1,3-diazaadamantane-2,4'-tetrahydropyrane)
2',2',5,7-tetramethyltetrahydro-1,3-diazaspiro[adamantane-2,4'-pyran]-6-one
Spiro(1,3-diazatricyclo(3.3.1.1(sup 3,7))decane-2,4'-(4H)pyran)-6-one, tetrahydro-2',2',5,7-tetramethyl-
SPIRO(1,3-DIAZATRICYCLO(3.3.1.1(SUP 3,7))DECANE-2,4-(4H)PYRAN)-6-ONE, TETRAHYDRO-2,2,5,7-TETRAMETHYL-
Spiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,4'-[4H]pyran]-6-one, tetrahydro-2',2',5,7-tetramethyl-
WQRVDNZVISFEBP-UHFFFAOYSA-N

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

AE-848/31945026 [DBID]
BAS 01579736 [DBID]
MLS000526673 [DBID]
SMR000117147 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 388.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 188.8±27.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 77.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 6.92
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1334.71
    ACD/KOC (pH 5.5): 5026.17
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2473.79
    ACD/KOC (pH 7.4): 9315.67
    Polar Surface Area: 33 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 47.3±5.0 dyne/cm
    Molar Volume: 235.0±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  1.666e+004
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7082e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.983E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -10.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8718
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1947  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2244  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2437
   Biowin6 (MITI Non-Linear Model):   0.0417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.4581
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 11.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  0.0429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.774 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.5671 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  179.7
      Log Koc:  2.255 

 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 = 0.202 (BCF = 1.592)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.719E+008  hours   (1.966E+007 days)
    Half-Life from Model Lake : 5.148E+009  hours   (2.145E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.59e-005       1.56         1000       
   Water     44.5            4.32e+003    1000       
   Soil      55.4            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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