ChemSpider 2D Image | Dihydroasparagusic acid | C4H8O2S2

Dihydroasparagusic acid

  • Molecular FormulaC4H8O2S2
  • Average mass152.235 Da
  • Monoisotopic mass151.996567 Da
  • ChemSpider ID389286

More details:

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

3-Mercapto-2-(mercaptomethyl)propanoic acid
3-mercapto-2-mercaptomethylpropanoic acid
3-Sulfanyl-2-(sulfanylmethyl)propanoic acid [ACD/IUPAC Name]
3-Sulfanyl-2-(sulfanylmethyl)propansäure [German] [ACD/IUPAC Name]
7634-96-0 [RN]
Acide 3-sulfanyl-2-(sulfanylméthyl)propanoïque [French] [ACD/IUPAC Name]
Dihydroasparagusic acid
Propanoic acid, 3-mercapto-2-(mercaptomethyl)- [ACD/Index Name]
3-Mercapto-2-(mercaptomethyl)-Propanoic acid
3-Mercapto-2-[mercaptomethyl]propionic acid
More...

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

C04371 [DBID]
CHEBI:17919 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 305.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.1±6.0 kJ/mol
Flash Point: 138.6±25.1 °C
Index of Refraction: 1.557
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.49
ACD/LogD (pH 7.4): -2.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 117.7±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00187  (Modified Grain method)
    Subcooled liquid VP: 0.00456 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):  3.245e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17201 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-009  atm-m3/mole
   Group Method:   4.35E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -7.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7478
   Biowin2 (Non-Linear Model)     :   0.8161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2274  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0137  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4886
   Biowin6 (MITI Non-Linear Model):   0.5062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9090
 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):  0.608 Pa (0.00456 mm Hg)
  Log Koa (Koawin est  ): 8.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E-006 
       Octanol/air (Koa) model:  3.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000178 
       Mackay model           :  0.000395 
       Octanol/air (Koa) model:  0.00298 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6429 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.074
      Log Koc:  0.850 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.661E+007  hours   (6.919E+005 days)
    Half-Life from Model Lake : 1.812E+008  hours   (7.548E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000982        3            1000       
   Water     35.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 602 hr

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