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ChemSpider 2D Image | 3-(1,2-Dithiolan-3-yl)propanoic acid | C6H10O2S2

3-(1,2-Dithiolan-3-yl)propanoic acid

  • Molecular FormulaC6H10O2S2
  • Average mass178.272 Da
  • Monoisotopic mass178.012222 Da
  • ChemSpider ID102523

More details:






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

1,2-Dithiolane-3-propanoic acid [ACD/Index Name]
3-(1,2-Dithiolan-3-yl)propanoic acid [ACD/IUPAC Name]
3-(1,2-Dithiolan-3-yl)propansäure [German] [ACD/IUPAC Name]
Acide 3-(1,2-dithiolan-3-yl)propanoïque [French] [ACD/IUPAC Name]
1,2-Dithiolane-3-propionic acid
13125-44-5 [RN]
132209-62-2 [RN]
4,6-Dithiohexanoate
4,6-Dithiohexanoic acid
Bisnorlipoate
More...

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

AIDS006112 [DBID]
AIDS-006112 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 343.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.6±6.0 kJ/mol
Flash Point: 161.7±19.3 °C
Index of Refraction: 1.585
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 24.57
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 136.4±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00024  (Modified Grain method)
    Subcooled liquid VP: 0.00135 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):  1207
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1966.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.664E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -6.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7354
   Biowin2 (Non-Linear Model)     :   0.7541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1698  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5137
   Biowin6 (MITI Non-Linear Model):   0.4296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8743
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.18 Pa (0.00135 mm Hg)
  Log Koa (Koawin est  ): 8.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-005 
       Octanol/air (Koa) model:  0.000166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000602 
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.0131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.0856 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.18
      Log Koc:  1.418 

 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: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.397E+004  hours   (3499 days)
    Half-Life from Model Lake : 9.161E+005  hours   (3.817E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.0669          1.03         1000       
   Water     24.5            360          1000       
   Soil      75.3            720          1000       
   Sediment  0.148           3.24e+003    0          
     Persistence Time: 527 hr




                    

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