ChemSpider 2D Image | 8-(3-{[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]sulfanyl}propyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one | C24H38N2O3S

8-(3-{[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]sulfanyl}propyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

  • Molecular FormulaC24H38N2O3S
  • Average mass434.635 Da
  • Monoisotopic mass434.260315 Da
  • ChemSpider ID7978751

More details:

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

1-Oxa-3,8-diazaspiro[4.5]decan-2-one, 8-[3-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]propyl]- [ACD/Index Name]
8-(3-{[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]sulfanyl}propyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-on [German] [ACD/IUPAC Name]
8-(3-{[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]sulfanyl}propyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one [ACD/IUPAC Name]
8-(3-{[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]sulfanyl}propyl)-1-oxa-3,8-diazaspiro[4.5]décan-2-one [French] [ACD/IUPAC Name]
144754-35-8 [RN]
1-OXA-3,8-DIAZASPIRO[4.5]DECAN-2-ONE,8-[3-[[3,5-BIS(1,1-DIMETHYLETHYL)-4-HYDROXYPHENYL]THIO]PROPYL]-
S 12340

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 307.4±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 125.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 17.46
ACD/KOC (pH 5.5): 38.64
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 367.21
ACD/KOC (pH 7.4): 812.55
Polar Surface Area: 87 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 374.4±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-013  (Modified Grain method)
    Subcooled liquid VP: 8.54E-011 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):  1.362
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4205 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.701E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -14.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0211
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3572  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7057  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1764
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3511
 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):  1.14E-008 Pa (8.54E-011 mm Hg)
  Log Koa (Koawin est  ): 20.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  263 
       Octanol/air (Koa) model:  3.98E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.6149 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.091E+006
      Log Koc:  6.490 

 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 = 3.109 (BCF = 1286)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.389E+013  hours   (9.953E+011 days)
    Half-Life from Model Lake : 2.606E+014  hours   (1.086E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       1.03e-006       1.58         1000       
   Water     1.91            4.32e+003    1000       
   Soil      70.2            8.64e+003    1000       
   Sediment  27.9            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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