ChemSpider 2D Image | N-Acetyl-L-cysteine | C5H9NO3S

N-Acetyl-L-cysteine

  • Molecular FormulaC5H9NO3S
  • Average mass163.195 Da
  • Monoisotopic mass163.030319 Da
  • ChemSpider ID11540
  • defined stereocentres - 1 of 1 defined stereocentres


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

N-Acetyl-L-cysteine [ACD/IUPAC Name]
(2R)-2-(acetylamino)-3-sulfanylpropanoic acid
230-609-9 [EINECS]
7218-04-4 [RN]
Acetadote
Acetilcisteina [Spanish] [INN]
acetilcisteína [Spanish] [INN]
acétylcystéine [French] [INN]
Acetylcysteinum [Latin] [INN]
More...

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

DRG 0100 [DBID]
A5099_SIAL [DBID]
A7250_SIAL [DBID]
A8199_SIAL [DBID]
A9165_SIGMA [DBID]
AIDS000468 [DBID]
AIDS-000468 [DBID]
AIDS072180 [DBID]
AIDS-072180 [DBID]
CCRIS 3764 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15409
      IRRITANT Matrix Scientific 075227
      Irritant SynQuest 63422, 8158-1-X1
      P261; P262 Biosynth A-1100
    • Bio Activity:

      Acetylcysteine is a pharmaceutical drug and nutritional supplement used primarily as a mucolytic agent and in the management of paracetamol (acetaminophen) overdose. MedChem Express http://www.medchemexpress.com/nitazoxanide.html, HY-B0215
      Acetylcysteine is a pharmaceutical drug and nutritional supplement used primarily as a mucolytic agent and in the management of paracetamol (acetaminophen) overdose. ;Target: Acetylcysteine is a pharmaceutical drug and nutritional supplement used primarily as a mucolytic agent and in the management of paracetamol(acetaminophen) overdose. Other uses include sulfate repletion in conditions, such as autism, where cysteine and related sulfur amino acids may be depleted. It is used as an antidote for acetaminophen overdose to prevent life-threatening liver damage. It is most effective if given within 8 to 10 hours after ingestion, but it can be used anytime up to 24 hours after an overdose. If acetaminophen overdose is suspected, but the exact time of ingestion is unknown, acetylcysteine may still be given [1, 2]. MedChem Express HY-B0215
      Others MedChem Express HY-B0215

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

Density: 1.4±0.1 g/cm3
Boiling Point: 310.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.9±6.0 kJ/mol
Flash Point: 141.4±30.7 °C
Index of Refraction: 1.568
Molar Refractivity: 38.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): -2.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 117.2±7.0 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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