ChemSpider 2D Image | asparagusic acid | C4H6O2S2

asparagusic acid

  • Molecular FormulaC4H6O2S2
  • Average mass150.219 Da
  • Monoisotopic mass149.980927 Da
  • ChemSpider ID15819

More details:






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

1,2-Dithiolan-4-carbonsäure [German] [ACD/IUPAC Name]
1,2-Dithiolane-4-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
2224-02-4 [RN]
Acide 1,2-dithiolane-4-carboxylique [French] [ACD/IUPAC Name]
ácido asparagúsico [Portuguese]
asparagusic acid [Wiki]
VAD3XV509R
[2224-02-4] [RN]
2-Amino-3-hydroxybenzonitrile [ACD/IUPAC Name]
More...

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

BRN 0112178 [DBID]
C01892 [DBID]
CHEBI:18091 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 323.9±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.2±6.0 kJ/mol
Flash Point: 149.7±24.8 °C
Index of Refraction: 1.646
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.37
ACD/LogD (pH 7.4): -2.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 99.9±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00187  (Modified Grain method)
    Subcooled liquid VP: 0.00669 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):  1.123e+004
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19649 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 :   5.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.291E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -6.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7487
   Biowin2 (Non-Linear Model)     :   0.8204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2318  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0166  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4983
   Biowin6 (MITI Non-Linear Model):   0.4176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8223
 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):  0.892 Pa (0.00669 mm Hg)
  Log Koa (Koawin est  ): 8.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-006 
       Octanol/air (Koa) model:  3.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000269 
       Octanol/air (Koa) model:  0.00244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.3986 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.857
      Log Koc:  0.895 

 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: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.359E+005  hours   (5663 days)
    Half-Life from Model Lake : 1.483E+006  hours   (6.178E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0608          1.08         1000       
   Water     34              360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0781          3.24e+003    0          
     Persistence Time: 494 hr




                    

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