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Search term: MF = 'C_{16}H_{20}O_{3}S'
ChemSpider 2D Image | 4,4-Dimethyl-3-(2-thienyl)-2-oxaspiro[5.5]undecane-1,5-dione | C16H20O3S

4,4-Dimethyl-3-(2-thienyl)-2-oxaspiro[5.5]undecane-1,5-dione

  • Molecular FormulaC16H20O3S
  • Average mass292.393 Da
  • Monoisotopic mass292.113312 Da
  • ChemSpider ID576961

More details:

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

2-Oxaspiro[5.5]undecane-1,5-dione, 4,4-dimethyl-3-(2-thienyl)- [ACD/Index Name]
4,4-Dimethyl-3-(2-thienyl)-2-oxaspiro[5.5]undecan-1,5-dion [German] [ACD/IUPAC Name]
4,4-Dimethyl-3-(2-thienyl)-2-oxaspiro[5.5]undecane-1,5-dione [ACD/IUPAC Name]
4,4-Diméthyl-3-(2-thiényl)-2-oxaspiro[5.5]undécane-1,5-dione [French] [ACD/IUPAC Name]
2,2-dimethyl-3-(2-thienyl)-4-oxaspiro[5.5]undecane-1,5-dione
4,4-dimethyl-3-(thiophen-2-yl)-2-oxaspiro[5.5]undecane-1,5-dione
4,4-dimethyl-3-thiophen-2-yl-2-oxaspiro[5.5]undecane-1,5-dione
4,4-Dimethyl-3-thiophen-2-yl-2-oxa-spiro[5.5]undecane-1,5-dione
587003-74-5 [RN]
Spiro[5.5]undecane-1,5-dione, 4,4-dimethyl-3-(thiophen-2-yl)-2-oxa-

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

A3328/0141333 [DBID]
MLS000080297 [DBID]
SMR000035203 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.2±28.7 °C
Index of Refraction: 1.564
Molar Refractivity: 78.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.89
ACD/KOC (pH 5.5): 1419.91
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.89
ACD/KOC (pH 7.4): 1419.91
Polar Surface Area: 72 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 241.0±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  1.948
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.142 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.317E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -6.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4215
   Biowin2 (Non-Linear Model)     :   0.2762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2465  (months      )
   Biowin4 (Primary Survey Model) :   3.3257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5533
   Biowin6 (MITI Non-Linear Model):   0.5016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0648
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.026 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.675 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9759 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1285
      Log Koc:  3.109 

 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 = 2.766 (BCF = 582.9)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.37E+005  hours   (5707 days)
    Half-Life from Model Lake : 1.494E+006  hours   (6.226E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0346          5.24         1000       
   Water     8.8             1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  8.69            1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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