ChemSpider 2D Image | MFCD00024159 | C3H6O2S

MFCD00024159

  • Molecular FormulaC3H6O2S
  • Average mass106.144 Da
  • Monoisotopic mass106.008850 Da
  • ChemSpider ID176855

More details:

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

15890-66-1 [RN]
2-Thioglyceraldehyde
3-Hydroxy-2-sulfanylpropanal [ACD/IUPAC Name]
3-Hydroxy-2-sulfanylpropanal [German] [ACD/IUPAC Name]
3-Hydroxy-2-sulfanylpropanal [French] [ACD/IUPAC Name]
MFCD00024159
Propanal, 3-hydroxy-2-mercapto- [ACD/Index Name]
22331-85-7 [RN]
2-Mercapto-3-hydroxypropanal
Hydracrylaldehyde, 2-mercapto- (8CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC129208 [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: 239.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.4±6.0 kJ/mol
Flash Point: 98.7±25.9 °C
Index of Refraction: 1.496
Molar Refractivity: 25.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.30
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.61
Polar Surface Area: 76 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 87.3±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) =  -1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.044  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.27 (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:
       Aldehydes
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.145E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.27  (KowWin est)
  Log Kaw used:  -8.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1404
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1469  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0207  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9677
   Biowin6 (MITI Non-Linear Model):   0.9718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9516
 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):  5.31 Pa (0.0398 mm Hg)
  Log Koa (Koawin est  ): 7.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-007 
       Octanol/air (Koa) model:  2.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-005 
       Mackay model           :  4.52E-005 
       Octanol/air (Koa) model:  0.00022 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1083 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.155E+006  hours   (2.148E+005 days)
    Half-Life from Model Lake : 5.624E+007  hours   (2.343E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00274         3.2          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

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