ChemSpider 2D Image | NSC 35395 | C4H8O3S

NSC 35395

  • Molecular FormulaC4H8O3S
  • Average mass136.169 Da
  • Monoisotopic mass136.019409 Da
  • ChemSpider ID71043

More details:






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

1-(Methylsulfonyl)-2-propanone
1-(Methylsulfonyl)aceton [German] [ACD/IUPAC Name]
1-(Methylsulfonyl)acetone [ACD/IUPAC Name]
1-(Méthylsulfonyl)acétone [French] [ACD/IUPAC Name]
1-(methylsulfonyl)propan-2-one
225-665-6 [EINECS]
2-Propanone, 1-(methylsulfonyl)- [ACD/Index Name]
5000-46-4 [RN]
Methanesulfonylacetone
NSC 35395
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00014745 [DBID]
544639_ALDRICH [DBID]
NSC35395 [DBID]
ZINC01667598 [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: 300.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 179.4±15.8 °C
Index of Refraction: 1.436
Molar Refractivity: 29.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.10
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.58
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.58
Polar Surface Area: 60 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 112.7±3.0 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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0787  (Modified Grain method)
    Subcooled liquid VP: 0.092 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):  6639
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.124E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -6.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6896
   Biowin2 (Non-Linear Model)     :   0.6507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8758  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4750
   Biowin6 (MITI Non-Linear Model):   0.4741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3110
 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):  12.3 Pa (0.092 mm Hg)
  Log Koa (Koawin est  ): 6.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-007 
       Octanol/air (Koa) model:  1.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.83E-006 
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  0.000137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6267 E-12 cm3/molecule-sec
      Half-Life =     1.614 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.577
      Log Koc:  0.198 

 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.627E+005  hours   (6778 days)
    Half-Life from Model Lake : 1.775E+006  hours   (7.395E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.096           38.7         1000       
   Water     38.6            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 573 hr




                    

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