ChemSpider 2D Image | 1-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-3-piperidinecarboxylic acid | C13H22N2O6S

1-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-3-piperidinecarboxylic acid

  • Molecular FormulaC13H22N2O6S
  • Average mass334.389 Da
  • Monoisotopic mass334.119843 Da
  • ChemSpider ID20291829

More details:

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

1-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-3-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-3-piperidinecarboxylic acid [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)- [ACD/Index Name]
Acide 1-(1,4-dioxa-8-azaspiro[4.5]déc-8-ylsulfonyl)-3-pipéridinecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 550.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 90.8±6.0 kJ/mol
Flash Point: 286.6±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 77.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.48
ACD/LogD (pH 5.5): -1.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 227.2±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.28E-007 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):  3128
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5751e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.546E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -13.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2176
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5954  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1788
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9866
 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):  1.71E-005 Pa (1.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  28.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.864 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.2952 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.015E+011  hours   (2.506E+010 days)
    Half-Life from Model Lake : 6.562E+012  hours   (2.734E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.38e-007       3.93         1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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