ChemSpider 2D Image | 9-(3,4-Dichlorophenoxy)-3-methyl-3-azaspiro[5.5]undecane | C17H23Cl2NO

9-(3,4-Dichlorophenoxy)-3-methyl-3-azaspiro[5.5]undecane

  • Molecular FormulaC17H23Cl2NO
  • Average mass328.277 Da
  • Monoisotopic mass327.115662 Da
  • ChemSpider ID13136898

More details:

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

3-Azaspiro[5.5]undecane, 9-(3,4-dichlorophenoxy)-3-methyl- [ACD/Index Name]
9-(3,4-Dichlorophenoxy)-3-methyl-3-azaspiro[5.5]undecane [ACD/IUPAC Name]
9-(3,4-Dichlorophénoxy)-3-méthyl-3-azaspiro[5.5]undécane [French] [ACD/IUPAC Name]
9-(3,4-Dichlorphenoxy)-3-methyl-3-azaspiro[5.5]undecan [German] [ACD/IUPAC Name]
918644-72-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 421.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 208.9±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 88.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 9.01
ACD/KOC (pH 5.5): 22.33
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 36.70
ACD/KOC (pH 7.4): 90.96
Polar Surface Area: 12 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 268.5±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-006  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  0.5381
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-007  atm-m3/mole
   Group Method:   3.88E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -5.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0309
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5355  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6791  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1212
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4860
 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):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 11.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  0.0453 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  0.784 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.4315 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.076E+004
      Log Koc:  4.958 

 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 = 3.988 (BCF = 9729)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2736  hours   (114 days)
    Half-Life from Model Lake :     3E+004  hours   (1250 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.0107          2.15         1000       
   Water     1.45            4.32e+003    1000       
   Soil      46.3            8.64e+003    1000       
   Sediment  52.2            3.89e+004    0          
     Persistence Time: 9.14e+003 hr

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