ChemSpider 2D Image | 8-(2,6-Dichlorobenzyl)-1,4-dioxa-8-azaspiro[4.5]decane | C14H17Cl2NO2

8-(2,6-Dichlorobenzyl)-1,4-dioxa-8-azaspiro[4.5]decane

  • Molecular FormulaC14H17Cl2NO2
  • Average mass302.196 Da
  • Monoisotopic mass301.063629 Da
  • ChemSpider ID4970939

More details:

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

1,4-Dioxa-8-azaspiro[4.5]decane, 8-[(2,6-dichlorophenyl)methyl]- [ACD/Index Name]
8-(2,6-Dichlorbenzyl)-1,4-dioxa-8-azaspiro[4.5]decan [German] [ACD/IUPAC Name]
8-(2,6-Dichlorobenzyl)-1,4-dioxa-8-azaspiro[4.5]decane [ACD/IUPAC Name]
8-(2,6-Dichlorobenzyl)-1,4-dioxa-8-azaspiro[4.5]décane [French] [ACD/IUPAC Name]
8-(2,6-Dichloro-benzyl)-1,4-dioxa-8-aza-spiro[4.5]decane
8-[(2,6-dichlorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
MFCD06056507

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 389.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.4±27.9 °C
    Index of Refraction: 1.597
    Molar Refractivity: 76.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.49
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 12.76
    ACD/KOC (pH 5.5): 40.41
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 629.77
    ACD/KOC (pH 7.4): 1994.14
    Polar Surface Area: 22 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 51.3±5.0 dyne/cm
    Molar Volume: 225.3±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-006  (Modified Grain method)
    Subcooled liquid VP: 5.74E-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):  62.56
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  209.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.095E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -7.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8451
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6339  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6201  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1015
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9058
 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):  0.00765 Pa (5.74E-005 mm Hg)
  Log Koa (Koawin est  ): 11.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000392 
       Octanol/air (Koa) model:  0.0839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0304 
       Octanol/air (Koa) model:  0.87 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.2415 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  403.7
      Log Koc:  2.606 

 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 = 2.265 (BCF = 183.9)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.011E+006  hours   (8.381E+004 days)
    Half-Life from Model Lake : 2.194E+007  hours   (9.143E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.000847        2.25         1000       
   Water     4.31            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.24            3.89e+004    0          
     Persistence Time: 7.76e+003 hr

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