ChemSpider 2D Image | 4-(2-Hydroxyethyl)-1-thia-4-azaspiro[4.5]decan-3-one | C10H17NO2S

4-(2-Hydroxyethyl)-1-thia-4-azaspiro[4.5]decan-3-one

  • Molecular FormulaC10H17NO2S
  • Average mass215.313 Da
  • Monoisotopic mass215.097992 Da
  • ChemSpider ID569636

More details:

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

1-Thia-4-azaspiro[4.5]decan-3-one, 4-(2-hydroxyethyl)- [ACD/Index Name]
4-(2-Hydroxyethyl)-1-thia-4-azaspiro[4.5]decan-3-on [German] [ACD/IUPAC Name]
4-(2-Hydroxyethyl)-1-thia-4-azaspiro[4.5]decan-3-one [ACD/IUPAC Name]
4-(2-Hydroxy-ethyl)-1-thia-4-aza-spiro[4.5]decan-3-one
4-(2-Hydroxyéthyl)-1-thia-4-azaspiro[4.5]décan-3-one [French] [ACD/IUPAC Name]
1-(2-HYDROXYETHYL)-4-THIA-1-AZASPIRO[4.5]DECAN-2-ONE
205173-21-3 [RN]
MFCD02044429

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

BAS 01185310 [DBID]
MLS000077119 [DBID]
SMR000010166 [DBID]
TimTec1_006692 [DBID]
ZINC00259317 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 430.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±6.0 kJ/mol
Flash Point: 213.8±25.9 °C
Index of Refraction: 1.586
Molar Refractivity: 57.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.47
ACD/KOC (pH 5.5): 101.59
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.47
ACD/KOC (pH 7.4): 101.59
Polar Surface Area: 66 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 172.2±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-006 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):  1534
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -9.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8300
   Biowin2 (Non-Linear Model)     :   0.8846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6442
   Biowin6 (MITI Non-Linear Model):   0.7062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6014
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.712 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1332 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.83
      Log Koc:  1.652 

 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 = 0.541 (BCF = 3.472)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+008  hours   (4.537E+006 days)
    Half-Life from Model Lake : 1.188E+009  hours   (4.949E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00015         7.1          1000       
   Water     30.7            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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