Found 259 results

Search term: MF = 'C_{20}H_{29}NO_{2}S'
ChemSpider 2D Image | 4-(4-Ethoxyphenyl)-8-(2-methyl-2-propanyl)-1-thia-4-azaspiro[4.5]decan-3-one | C20H29NO2S

4-(4-Ethoxyphenyl)-8-(2-methyl-2-propanyl)-1-thia-4-azaspiro[4.5]decan-3-one

  • Molecular FormulaC20H29NO2S
  • Average mass347.515 Da
  • Monoisotopic mass347.191895 Da
  • ChemSpider ID622492

More details:

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

1-Thia-4-azaspiro[4.5]decan-3-one, 8-(1,1-dimethylethyl)-4-(4-ethoxyphenyl)- [ACD/Index Name]
4-(4-Ethoxyphenyl)-8-(2-methyl-2-propanyl)-1-thia-4-azaspiro[4.5]decan-3-on [German] [ACD/IUPAC Name]
4-(4-Ethoxyphenyl)-8-(2-methyl-2-propanyl)-1-thia-4-azaspiro[4.5]decan-3-one [ACD/IUPAC Name]
4-(4-Éthoxyphényl)-8-(2-méthyl-2-propanyl)-1-thia-4-azaspiro[4.5]décan-3-one [French] [ACD/IUPAC Name]
8-(tert-butyl)-1-(4-ethoxyphenyl)-4-thia-1-azaspiro[4.5]decan-2-one
8-tert-butyl-4-(4-ethoxyphenyl)-1-thia-4-azaspiro[4.5]decan-3-one

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

A3225/0136887 [DBID]
ZINC00107527 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 544.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.1±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6820.51
ACD/KOC (pH 5.5): 19312.17
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6820.85
ACD/KOC (pH 7.4): 19313.12
Polar Surface Area: 55 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 306.1±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-009  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  0.0243
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -5.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5563
   Biowin2 (Non-Linear Model)     :   0.3934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8946  (months      )
   Biowin4 (Primary Survey Model) :   3.3220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3304
   Biowin6 (MITI Non-Linear Model):   0.0788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4569
 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):  4.92E-005 Pa (3.69E-007 mm Hg)
  Log Koa (Koawin est  ): 11.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.061 
       Octanol/air (Koa) model:  0.145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.688 
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3836 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.021E+004
      Log Koc:  4.306 

 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 = 4.188 (BCF = 1.542e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+004  hours   (489.6 days)
    Half-Life from Model Lake : 1.283E+005  hours   (5348 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       0.0579          7.93         1000       
   Water     2.06            1.44e+003    1000       
   Soil      36.9            2.88e+003    1000       
   Sediment  61              1.3e+004     0          
     Persistence Time: 4.53e+003 hr

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