ChemSpider 2D Image | 6-Chloro-1,2-dihydro-2-oxospiro[4H-3,1-benzoxazin-4,4'-piperidine] | C12H13ClN2O2

6-Chloro-1,2-dihydro-2-oxospiro[4H-3,1-benzoxazin-4,4'-piperidine]

  • Molecular FormulaC12H13ClN2O2
  • Average mass252.697 Da
  • Monoisotopic mass252.066559 Da
  • ChemSpider ID13424835

More details:

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

6-Chloro-1,2-dihydro-2-oxospiro[4H-3,1-benzoxazin-4,4'-piperidine]
6-Chlorospiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-one [French] [ACD/IUPAC Name]
6-Chlorspiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-on [German] [ACD/IUPAC Name]
92926-63-1 [RN]
(6-Chloro-1,2-dihydro-2-oxospiro[4H-3,1-benzoxazin-4,4'-piperidine])
[92926-63-1] [RN]
2-amino-5-ethyl-Benzonitrile
2-Amino-5-ethylbenzonitrile [ACD/IUPAC Name]
6-Chloro-1,2-dihydro-2-oxospiro-[4H-3,1-benzoxazin-4,4'-piperidine]
6-chloro-1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidin]-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: 1.4±0.1 g/cm3
    Boiling Point: 360.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 171.8±27.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 64.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): -0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.74
    Polar Surface Area: 50 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 57.8±5.0 dyne/cm
    Molar Volume: 180.9±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-007  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  1444
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  923.82 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 :   1.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.799E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -10.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4943
   Biowin2 (Non-Linear Model)     :   0.0998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1997  (months      )
   Biowin4 (Primary Survey Model) :   3.4013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1275
   Biowin6 (MITI Non-Linear Model):   0.0411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4895
 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):  0.00068 Pa (5.1E-006 mm Hg)
  Log Koa (Koawin est  ): 12.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00441 
       Octanol/air (Koa) model:  1.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1358 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  852.4
      Log Koc:  2.931 

 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 = 1.290 (BCF = 19.5)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.744E+008  hours   (2.81E+007 days)
    Half-Life from Model Lake : 7.357E+009  hours   (3.066E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       9.33e-006       2.51         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

    Click to predict properties on the Chemicalize site


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