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ChemSpider 2D Image | Spiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-one | C12H14N2O2

Spiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-one

  • Molecular FormulaC12H14N2O2
  • Average mass218.252 Da
  • Monoisotopic mass218.105530 Da
  • ChemSpider ID13424825

More details:

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

84060-09-3 [RN]
Spiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-on [German] [ACD/IUPAC Name]
Spiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-one [ACD/IUPAC Name]
Spiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-one [French] [ACD/IUPAC Name]
SPIRO[4H-3,1-BENZOXAZINE-4,4'-PIPERIDIN]-2(1H)-ONE [ACD/Index Name]
[84060-09-3] [RN]
1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidin]-2-one
1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidine]-2-one
1H-spiro[3,1-benzoxazine-4,4'-piperidin]-2-one
1H-SPIRO[3,1-BENZOXAZINE-4,4'-PIPERIDINE]-2-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 328.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.1±3.0 kJ/mol
    Flash Point: 152.6±27.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 59.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): -1.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.62
    Polar Surface Area: 50 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 54.5±5.0 dyne/cm
    Molar Volume: 169.9±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-007  (Modified Grain method)
    Subcooled liquid VP: 1.45E-005 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):  7892
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.678E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -10.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6931
   Biowin2 (Non-Linear Model)     :   0.5758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4825  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2320
   Biowin6 (MITI Non-Linear Model):   0.1400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1826
 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):  0.00193 Pa (1.45E-005 mm Hg)
  Log Koa (Koawin est  ): 12.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0531 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.3694 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  526.3
      Log Koc:  2.721 

 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 = 0.794 (BCF = 6.221)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.65E+008  hours   (1.938E+007 days)
    Half-Life from Model Lake : 5.073E+009  hours   (2.114E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       1.95e-005       1.86         1000       
   Water     24.1            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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