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Search term: MF = 'C_{6}H_{11}NO_{3}S'

ChemSpider 2D Image | Acetyl-homocysteine | C6H11NO3S

Acetyl-homocysteine

  • Molecular FormulaC6H11NO3S
  • Average mass177.221 Da
  • Monoisotopic mass177.045959 Da
  • ChemSpider ID97408

More details:






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

Acetyl-homocysteine
Homocysteine, N-acetyl- [ACD/Index Name]
N-Acetylhomocystein [German] [ACD/IUPAC Name]
N-Acetylhomocysteine [ACD/IUPAC Name]
N-Acétylhomocystéine [French] [ACD/IUPAC Name]
17896-21-8 [RN]
2-Acetamido-4-mercaptobutanoic acid
2-ACETAMIDO-4-MERCAPTOBUTYRIC ACID
2-acetamido-4-sulfanylbutanoic acid
55585-92-7 [RN]
More...

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

BRN 2360443 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 434.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±6.0 kJ/mol
Flash Point: 216.5±27.3 °C
Index of Refraction: 1.514
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): -2.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 142.6±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-006  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  7.938e+004
       log Kow used: -0.17 (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 :   2.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.108E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -11.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9460
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1179  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1831  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5413
   Biowin6 (MITI Non-Linear Model):   0.5520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2615
 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):  0.00519 Pa (3.89E-005 mm Hg)
  Log Koa (Koawin est  ): 10.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000578 
       Octanol/air (Koa) model:  0.0178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0205 
       Mackay model           :  0.0442 
       Octanol/air (Koa) model:  0.588 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.3334 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0323 (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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.418E+009  hours   (1.424E+008 days)
    Half-Life from Model Lake : 3.729E+010  hours   (1.554E+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       5.48e-006       4.56         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr




                    

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