ChemSpider 2D Image | Dihydro-5'H-spiro[cyclohexane-1,8'-[1,3]thiazolo[3,2-a]pyridin]-3'(2'H)-one | C12H19NOS

Dihydro-5'H-spiro[cyclohexane-1,8'-[1,3]thiazolo[3,2-a]pyridin]-3'(2'H)-one

  • Molecular FormulaC12H19NOS
  • Average mass225.350 Da
  • Monoisotopic mass225.118729 Da
  • ChemSpider ID3054265

More details:






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

Dihydro-5'H-spiro[cyclohexane-1,8'-[1,3]thiazolo[3,2-a]pyridin]-3'(2'H)-one [ACD/IUPAC Name]
Spiro[cyclohexane-1,8'(8'aH)-[5H]thiazolo[3,2-a]pyridin]-3'(2'H)-one, dihydro- [ACD/Index Name]
(8aR)-spiro[5,6,7,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyridine-8,1'-cyclohexane]-3-one
312531-64-9 [RN]
9-thia-6-azaspiro[bicyclo[4.3.0]nonane-2,1'-cyclohexane]-7-one
AC1MY97P
AGN-PC-0JV4EP
AKOS001746218
MCULE-5714071896
MolPort-002-510-327
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2023/0084891 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 398.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.9±24.8 °C
Index of Refraction: 1.586
Molar Refractivity: 63.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 59.20
ACD/KOC (pH 5.5): 646.03
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 59.20
ACD/KOC (pH 7.4): 646.03
Polar Surface Area: 46 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 189.2±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000108 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):  63.57
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.131E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -5.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6665
   Biowin2 (Non-Linear Model)     :   0.6850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4260
   Biowin6 (MITI Non-Linear Model):   0.3327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1067
 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):  0.0144 Pa (0.000108 mm Hg)
  Log Koa (Koawin est  ): 8.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  5.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00747 
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.00421 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6372 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2851
      Log Koc:  3.455 

 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 = 1.739 (BCF = 54.82)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5233  hours   (218 days)
    Half-Life from Model Lake : 5.721E+004  hours   (2384 days)

 Removal In Wastewater Treatment:
    Total removal:               7.43  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.136           3.44         1000       
   Water     18.3            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.612           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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