ChemSpider 2D Image | 1-(2-Azaspiro[5.5]undec-2-yl)-2-chloroethanone | C12H20ClNO

1-(2-Azaspiro[5.5]undec-2-yl)-2-chloroethanone

  • Molecular FormulaC12H20ClNO
  • Average mass229.746 Da
  • Monoisotopic mass229.123337 Da
  • ChemSpider ID804216

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

1-(2-Azaspiro[5.5]undec-2-yl)-2-chlorethanon [German] [ACD/IUPAC Name]
1-(2-Azaspiro[5.5]undec-2-yl)-2-chloroethanone [ACD/IUPAC Name]
1-(2-Azaspiro[5.5]undéc-2-yl)-2-chloroéthanone [French] [ACD/IUPAC Name]
2-chloro-1-(2-azaspiro[5.5]undecan-2-yl)ethanone
378218-27-0 [RN]
Ethanone, 1-(2-azaspiro[5.5]undec-2-yl)-2-chloro- [ACD/Index Name]
1-(2-Aza-spiro[5.5]undec-2-yl)-2-chloro-ethanone
1-(2-azaspiro[5.5]undecan-2-yl)-2-chloroethanone
1-{2-AZASPIRO[5.5]UNDECAN-2-YL}-2-CHLOROETHAN-1-ONE
1-{2-AZASPIRO[5.5]UNDECAN-2-YL}-2-CHLOROETHANONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00509307 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 363.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 173.4±23.2 °C
    Index of Refraction: 1.521
    Molar Refractivity: 62.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 144.29
    ACD/KOC (pH 5.5): 1222.34
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 144.29
    ACD/KOC (pH 7.4): 1222.34
    Polar Surface Area: 20 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 41.0±5.0 dyne/cm
    Molar Volume: 204.9±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000326 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):  21.62
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  897.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.970E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -5.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5530
   Biowin2 (Non-Linear Model)     :   0.2426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2519  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4509
   Biowin6 (MITI Non-Linear Model):   0.2884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1348
 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):  0.0435 Pa (0.000326 mm Hg)
  Log Koa (Koawin est  ): 9.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-005 
       Octanol/air (Koa) model:  0.000826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00249 
       Mackay model           :  0.00549 
       Octanol/air (Koa) model:  0.062 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5779 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2645
      Log Koc:  3.422 

 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 = 2.140 (BCF = 138)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.493E+004  hours   (1039 days)
    Half-Life from Model Lake : 2.721E+005  hours   (1.134E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.137           7.42         1000       
   Water     14.3            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  1.62            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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