ChemSpider 2D Image | N-Acetyl-S-(3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-L-cysteine | C16H15NO5S

N-Acetyl-S-(3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-L-cysteine

  • Molecular FormulaC16H15NO5S
  • Average mass333.359 Da
  • Monoisotopic mass333.067108 Da
  • ChemSpider ID142579
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Cysteine, N-acetyl-S-(1,4-dihydro-3-methyl-1,4-dioxo-2-naphthalenyl)- [ACD/Index Name]
N-Acétyl-S-(3-méthyl-1,4-dioxo-1,4-dihydro-2-naphtalényl)-L-cystéine [French] [ACD/IUPAC Name]
N-Acetyl-S-(3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-L-cysteine [ACD/IUPAC Name]
N-Acetyl-S-(3-methyl-1,4-dioxo-1,4-dihydro-2-naphthalinyl)-L-cystein [German] [ACD/IUPAC Name]
(2R)-2-ACETAMIDO-3-[(3-METHYL-1,4-DIOXONAPHTHALEN-2-YL)SULFANYL]PROPANOIC ACID
2-Methyl-3-(N-acetylcystein-S-yl)-1,4-naphthoquinone
39484-05-4 [RN]
Masynq

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

Density: 1.4±0.1 g/cm3
Boiling Point: 615.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 326.0±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 84.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 235.4±5.0 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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-012  (Modified Grain method)
    Subcooled liquid VP: 5.23E-010 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):  76.9
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15797 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.261E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -18.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8853
   Biowin2 (Non-Linear Model)     :   0.6689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9133  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2961
   Biowin6 (MITI Non-Linear Model):   0.0717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0095
 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):  6.97E-008 Pa (5.23E-010 mm Hg)
  Log Koa (Koawin est  ): 20.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43 
       Octanol/air (Koa) model:  1.86E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4806 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.335 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.74
      Log Koc:  1.197 

 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: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.476E+017  hours   (6.152E+015 days)
    Half-Life from Model Lake : 1.611E+018  hours   (6.711E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       1.73e-010       5.23         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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