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ChemSpider 2D Image | 1-(1,4-Dioxaspiro[4.11]hexadec-2-ylmethyl)pyrrolidine | C19H35NO2

1-(1,4-Dioxaspiro[4.11]hexadec-2-ylmethyl)pyrrolidine

  • Molecular FormulaC19H35NO2
  • Average mass309.487 Da
  • Monoisotopic mass309.266785 Da
  • ChemSpider ID2665049

More details:

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

1-(1,4-Dioxaspiro[4.11]hexadec-2-ylmethyl)pyrrolidin [German] [ACD/IUPAC Name]
1-(1,4-Dioxaspiro[4.11]hexadec-2-ylmethyl)pyrrolidine [ACD/IUPAC Name]
1-(1,4-Dioxaspiro[4.11]hexadéc-2-ylméthyl)pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 1-(1,4-dioxaspiro[4.11]hexadec-2-ylmethyl)- [ACD/Index Name]
1-(1,4-Dioxa-spiro[4.11]hexadec-2-ylmethyl)-pyrrolidine
1-(1,4-dioxaspiro[4.11]hexadecan-3-ylmethyl)pyrrolidine
300589-15-5 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 418.5±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 124.7±10.4 °C
    Index of Refraction: 1.511
    Molar Refractivity: 91.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 2.90
    ACD/KOC (pH 5.5): 10.10
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 24.61
    ACD/KOC (pH 7.4): 85.63
    Polar Surface Area: 22 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 39.5±5.0 dyne/cm
    Molar Volume: 304.6±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-006  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  0.7214
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -5.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4837
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0310  (months      )
   Biowin4 (Primary Survey Model) :   2.9403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1546
   Biowin6 (MITI Non-Linear Model):   0.0484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9423
 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):  0.00307 Pa (2.3E-005 mm Hg)
  Log Koa (Koawin est  ): 11.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000978 
       Octanol/air (Koa) model:  0.0619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0341 
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  0.832 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.8708 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3152
      Log Koc:  3.499 

 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 = 3.974 (BCF = 9408)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9037  hours   (376.5 days)
    Half-Life from Model Lake : 9.873E+004  hours   (4114 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.0222          1.99         1000       
   Water     2.77            1.44e+003    1000       
   Soil      37.1            2.88e+003    1000       
   Sediment  60.1            1.3e+004     0          
     Persistence Time: 3.94e+003 hr

    Click to predict properties on the Chemicalize site


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