ChemSpider 2D Image | 5-(4-Methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane | C17H25NO2

5-(4-Methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane

  • Molecular FormulaC17H25NO2
  • Average mass275.386 Da
  • Monoisotopic mass275.188538 Da
  • ChemSpider ID2095950

More details:

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

(5rs)-5-(4-methoxyphenyl)-3-methyl-1-oxa-3-azaspiro(5.5)undecane
1-Oxa-3-azaspiro[5.5]undecane, 5-(4-methoxyphenyl)-3-methyl- [ACD/Index Name]
5-(4-METHOXYPHENYL)-3-METHYL-1-OXA-3-AZASPIRO(5.5)UNDECANE, (5RS)-
5-(4-Methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecan [German] [ACD/IUPAC Name]
5-(4-Methoxyphenyl)-3-methyl-1-oxa-3-azaspiro[5.5]undecane [ACD/IUPAC Name]
5-(4-Méthoxyphényl)-3-méthyl-1-oxa-3-azaspiro[5.5]undécane [French] [ACD/IUPAC Name]
93413-70-8 [RN]
missing

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

UNII:W0KZX6545W [DBID]
W0KZX6545W [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: 399.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 135.7±16.5 °C
Index of Refraction: 1.555
Molar Refractivity: 80.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 26.45
ACD/KOC (pH 5.5): 140.76
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 550.10
ACD/KOC (pH 7.4): 2926.81
Polar Surface Area: 22 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 252.3±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-006  (Modified Grain method)
    Subcooled liquid VP: 8.69E-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):  49.7
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  434.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.562E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -5.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0665
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9820  (months      )
   Biowin4 (Primary Survey Model) :   3.0078  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2344
   Biowin6 (MITI Non-Linear Model):   0.0987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1146
 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):  0.0116 Pa (8.69E-005 mm Hg)
  Log Koa (Koawin est  ): 9.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000259 
       Octanol/air (Koa) model:  0.00196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00927 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.2742 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3301
      Log Koc:  3.519 

 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 = 2.494 (BCF = 312.1)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.244E+004  hours   (935 days)
    Half-Life from Model Lake : 2.449E+005  hours   (1.021E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.0332          1.44         1000       
   Water     12.3            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  5.3             1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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