ChemSpider 2D Image | 2,2-DIMETHYLPROPANETHIOIC ACID | C5H10OS

2,2-DIMETHYLPROPANETHIOIC ACID

  • Molecular FormulaC5H10OS
  • Average mass118.197 Da
  • Monoisotopic mass118.045235 Da
  • ChemSpider ID474693

More details:






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

2,2-DIMETHYLPROPANETHIOIC ACID
2,2-Dimethylpropanethioic S-acid [ACD/IUPAC Name]
2,2-Dimethylpropanthio-S-säure [German] [ACD/IUPAC Name]
259-708-5 [EINECS]
55561-02-9 [RN]
Propanethioic acid, 2,2-dimethyl- [ACD/Index Name]
S-Acide de 2,2-diméthylpropanethioïque [French] [ACD/IUPAC Name]
2,2-Dimethylpropanethioic o-acid
4-(2-Methyl-1H-imidazol-1-yl)benzaldehyde [ACD/IUPAC Name]
dimethylthio-propanoic acid
More...

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

CCRIS 4693 [DBID]
ZINC06661487 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-42373]
    • Safety:

      20/21/22 Novochemy [NC-42373]
      20/21/36/37/39 Novochemy [NC-42373]
      GHS07; GHS09 Novochemy [NC-42373]
      H332; H403 Novochemy [NC-42373]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-42373]
      Warning Novochemy [NC-42373]
      Xn Novochemy [NC-42373]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 171.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.4±6.0 kJ/mol
Flash Point: 57.2±22.6 °C
Index of Refraction: 1.510
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 53.04
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.28
Polar Surface Area: 52 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 113.6±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5351
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -1.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5073
   Biowin2 (Non-Linear Model)     :   0.4030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4294
   Biowin6 (MITI Non-Linear Model):   0.3943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  445 Pa (3.34 mm Hg)
  Log Koa (Koawin est  ): 3.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-009 
       Octanol/air (Koa) model:  3.91E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-007 
       Mackay model           :  5.39E-007 
       Octanol/air (Koa) model:  3.13E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4912 E-12 cm3/molecule-sec
      Half-Life =     0.793 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.91E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.741
      Log Koc:  0.989 

 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 = 0.454 (BCF = 2.843)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000486 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.419  hours
    Half-Life from Model Lake :      117.5  hours   (4.898 days)

 Removal In Wastewater Treatment:
    Total removal:              19.35  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.60  percent
    Total to Air:               17.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.13            19           1000       
   Water     52.2            900          1000       
   Soil      39.6            1.8e+003     1000       
   Sediment  0.132           8.1e+003     0          
     Persistence Time: 206 hr




                    

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