ChemSpider 2D Image | (5s,7s)-1'-Benzyl-5,7-dimethyl-6H-spiro[1,3-diazatricyclo[3.3.1.1~3,7~]decane-2,4'-piperidin]-6-one | C21H29N3O

(5s,7s)-1'-Benzyl-5,7-dimethyl-6H-spiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,4'-piperidin]-6-one

  • Molecular FormulaC21H29N3O
  • Average mass339.474 Da
  • Monoisotopic mass339.231049 Da
  • ChemSpider ID21359281

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5s,7s)-1'-Benzyl-5,7-dimethyl-6H-spiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,4'-piperidin]-6-one [ACD/IUPAC Name]
Spiro[1,3-diazatricyclo[3.3.1.13,7]decane-2,4'-piperidin]-6-one, 5,7-dimethyl-1'-(phenylmethyl)- [ACD/Index Name]
195256-70-3 [RN]
1'-Benzyl-5,7-dimethyl-6-oxospiro(1,3-diazaadamantane-2,4'-piperidine)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 469.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 193.3±21.1 °C
Index of Refraction: 1.638
Molar Refractivity: 99.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.90
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 25.67
ACD/KOC (pH 7.4): 195.14
Polar Surface Area: 27 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 277.8±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-008  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  1488
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -11.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4467
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0477  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0163  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0877
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -5.1686
 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):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 13.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.2909 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.022E+004
      Log Koc:  4.604 

 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 = 0.824 (BCF = 6.674)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.382E+010  hours   (1.409E+009 days)
    Half-Life from Model Lake : 3.689E+011  hours   (1.537E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       2.51e-007       1.02         1000       
   Water     23.9            4.32e+003    1000       
   Soil      76              8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.96e+003 hr

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