ChemSpider 2D Image | (3R)-8-(2-Methyl-2-propanyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid | C13H23NO2S

(3R)-8-(2-Methyl-2-propanyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid

  • Molecular FormulaC13H23NO2S
  • Average mass257.392 Da
  • Monoisotopic mass257.144958 Da
  • ChemSpider ID13062592

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(3R)-8-(2-Methyl-2-propanyl)-1-thia-4-azaspiro[4.5]decan-3-carbonsäure [German] [ACD/IUPAC Name]
(3R)-8-(2-Methyl-2-propanyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid [ACD/IUPAC Name]
1-Thia-4-azaspiro[4.5]decane-3-carboxylic acid, 8-(1,1-dimethylethyl)-, (3R)- [ACD/Index Name]
Acide (3R)-8-(2-méthyl-2-propanyl)-1-thia-4-azaspiro[4.5]décane-3-carboxylique [French] [ACD/IUPAC Name]
(2R)-8-(tert-butyl)-4-thia-1-azaspiro[4.5]decane-2-carboxylic acid
(3R)-8-TERT-BUTYL-1-THIA-4-AZASPIRO[4.5]DECANE-3-CARBOXYLIC ACID

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

Density: 1.1±0.1 g/cm3
Boiling Point: 419.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.8±6.0 kJ/mol
Flash Point: 207.5±27.3 °C
Index of Refraction: 1.551
Molar Refractivity: 71.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.20
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.99
Polar Surface Area: 75 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 224.0±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-010  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  6.796
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -5.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4837
   Biowin2 (Non-Linear Model)     :   0.0879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4208
   Biowin6 (MITI Non-Linear Model):   0.0932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2282
 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):  6.51E-005 Pa (4.88E-007 mm Hg)
  Log Koa (Koawin est  ): 7.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0461 
       Octanol/air (Koa) model:  9.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.625 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  0.000748 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3710 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.9
      Log Koc:  2.086 

 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: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.06E+004  hours   (1275 days)
    Half-Life from Model Lake : 3.339E+005  hours   (1.391E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.146           2.81         1000       
   Water     35.7            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 798 hr

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