ChemSpider 2D Image | DL-N-Acetylcysteine | C5H9NO3S

DL-N-Acetylcysteine

  • Molecular FormulaC5H9NO3S
  • Average mass163.195 Da
  • Monoisotopic mass163.030319 Da
  • ChemSpider ID561

More details:

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

DL-N-Acetylcysteine
2-(acetylamino)-3-sulfanylpropanoic acid
2-(Acetylamino)-3-sulfanylpropansäure [German]
7218-04-4 [RN]
Acetylcysteine [BAN] [INN] [USAN] [Wiki]
acide 2-(acétylamino)-3-sulfanylpropanoïque [French]
Cysteine, N-acetyl- [ACD/Index Name]
N-ACETYL-3-MERCAPTOALANINE
N-Acetylcystein [German] [ACD/IUPAC Name]
N-Acetylcysteine [ACD/IUPAC Name]
More...

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

C06809 [DBID]
D00221 [DBID]
L305827QJJ [DBID]
NCI60_000255 [DBID]
NSC 111180 [DBID]
NSC111180 [DBID]
WYQ7N0BPYC [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1514 (estimated with error: 89) NIST Spectra mainlib_230766, replib_257628, replib_248319

    • Retention Index (Normal Alkane):

      1547 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 616911; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Schutz, H.; Wollrab A., The significance of the retention index in toxicologic analysis II, Pharmazie in unzerer Zeit, 17(4), 1988, 97-101., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 616911; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 407.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.4±6.0 kJ/mol
Flash Point: 200.4±27.3 °C
Index of Refraction: 1.519
Molar Refractivity: 38.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): -2.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 126.1±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) =  -0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-005  (Modified Grain method)
    MP  (exp database):  109.5 deg C
    Subcooled liquid VP: 7.36E-005 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):  2.429e+005
       log Kow used: -0.66 (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:
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.636E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.66  (KowWin est)
  Log Kaw used:  -11.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9527
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1489  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2033  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5336
   Biowin6 (MITI Non-Linear Model):   0.5459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2355
 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):  0.00981 Pa (7.36E-005 mm Hg)
  Log Koa (Koawin est  ): 10.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000306 
       Octanol/air (Koa) model:  0.00764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  0.379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9204 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.348E+009  hours   (1.812E+008 days)
    Half-Life from Model Lake : 4.744E+010  hours   (1.977E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.08e-006       4.68         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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