ChemSpider 2D Image | 3,3-Dimethyl-1-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]-2-butanone | C8H14N4OS

3,3-Dimethyl-1-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]-2-butanone

  • Molecular FormulaC8H14N4OS
  • Average mass214.288 Da
  • Monoisotopic mass214.088837 Da
  • ChemSpider ID1745085

More details:






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

2-Butanone, 3,3-dimethyl-1-[(1-methyl-1H-tetrazol-5-yl)thio]- [ACD/Index Name]
3,3-Dimethyl-1-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]-2-butanon [German] [ACD/IUPAC Name]
3,3-Dimethyl-1-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]-2-butanone [ACD/IUPAC Name]
3,3-Diméthyl-1-[(1-méthyl-1H-tétrazol-5-yl)sulfanyl]-2-butanone [French] [ACD/IUPAC Name]
3,3-Dimethyl-1-(1-methyl-1H-tetrazol-5-ylsulfanyl)-butan-2-one
3,3-dimethyl-1-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]butan-2-one
3,3-dimethyl-1-[(1-methyl-1H-tetrazol-5-yl)thio]-2-butanone
380170-76-3 [RN]
MFCD02716624

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

ZINC03217344 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 340.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.7±28.4 °C
Index of Refraction: 1.597
Molar Refractivity: 58.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 61.60
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 61.60
Polar Surface Area: 86 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 171.5±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000102  (Modified Grain method)
    Subcooled liquid VP: 0.000798 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):  1.672e+004
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3962e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.720E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -7.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4684
   Biowin2 (Non-Linear Model)     :   0.0988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4910  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3111
   Biowin6 (MITI Non-Linear Model):   0.1278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1823
 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):  0.106 Pa (0.000798 mm Hg)
  Log Koa (Koawin est  ): 8.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-005 
       Octanol/air (Koa) model:  2.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00102 
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.00201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8358 E-12 cm3/molecule-sec
      Half-Life =     1.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  608
      Log Koc:  2.784 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.433E+006  hours   (5.972E+004 days)
    Half-Life from Model Lake : 1.564E+007  hours   (6.515E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00819         32.8         1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr




                    

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