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ChemSpider 2D Image | 2,2,4,4-Tetramethyl-3-(sulfinylmethylene)pentane | C10H18OS

2,2,4,4-Tetramethyl-3-(sulfinylmethylene)pentane

  • Molecular FormulaC10H18OS
  • Average mass186.314 Da
  • Monoisotopic mass186.107834 Da
  • ChemSpider ID718138

More details:

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

2,2,4,4-Tetramethyl-3-(sulfinylmethylen)pentan [German] [ACD/IUPAC Name]
2,2,4,4-Tetramethyl-3-(sulfinylmethylene)pentane [ACD/IUPAC Name]
2,2,4,4-Tétraméthyl-3-(sulfinylméthylène)pentane [French] [ACD/IUPAC Name]
Pentane, 2,2,4,4-tetramethyl-3-(sulfinylmethylene)- [ACD/Index Name]
16797-76-5 [RN]
1-Butene-1-thione, 2-(1,1-dimethylethyl)-3,3-dimethyl-, S-oxide
2,2,4,4-tetramethyl-3-(sulfinylmethylidene)pentane
2-tert-butyl-3,3-dimethyl-1-sulfinyl-1-butene
AC1LGIQJ
AGN-PC-0JWKKO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-131/42301170 [DBID]
ZINC00339285 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 234.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.2±3.0 kJ/mol
    Flash Point: 95.8±22.6 °C
    Index of Refraction: 1.456
    Molar Refractivity: 57.2±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 17 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 27.0±7.0 dyne/cm
    Molar Volume: 210.8±7.0 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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.02  (Modified Grain method)
    Subcooled liquid VP: 0.0255 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):  591.4
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5950.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.290E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2910
   Biowin2 (Non-Linear Model)     :   0.0438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2956
   Biowin6 (MITI Non-Linear Model):   0.1258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 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):  3.4 Pa (0.0255 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-007 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-005 
       Mackay model           :  7.06E-005 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.0037 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.156 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  305.2
      Log Koc:  2.485 

 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 = 1.047 (BCF = 11.15)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      97.79  hours   (4.075 days)
    Half-Life from Model Lake :       1181  hours   (49.22 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.48  percent
    Total to Air:                0.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.142           2.28         1000       
   Water     26.2            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 838 hr

    Click to predict properties on the Chemicalize site


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