ChemSpider 2D Image | S-Benzyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-cysteinamide | C20H20N2O3S

S-Benzyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-cysteinamide

  • Molecular FormulaC20H20N2O3S
  • Average mass368.449 Da
  • Monoisotopic mass368.119476 Da
  • ChemSpider ID5374191
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Propanamide, 2-amino-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-3-[(phenylmethyl)thio]-, (2R)- [ACD/Index Name]
S-Benzyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-cysteinamid [German] [ACD/IUPAC Name]
S-Benzyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-cysteinamide [ACD/IUPAC Name]
S-Benzyl-N-(4-méthyl-2-oxo-2H-chromén-7-yl)-L-cystéinamide [French] [ACD/IUPAC Name]
(S)-BENZYL-L-CYSTEINE-7-AMIDO-4-METHYLCOUMARIN
80173-27-9 [RN]
H-CYS(BZL)-AMC
Propanamide,2-amino-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-3-[(phenylmethyl)thio]-,(S)-(9ci)
S-Benzyl-L-cysteine 7-amido-4-methylcoumarine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 328.1±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 14.80
ACD/KOC (pH 5.5): 161.32
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.30
ACD/KOC (pH 7.4): 624.42
Polar Surface Area: 107 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 279.9±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-013  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  485.9
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1232.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.809E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -13.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2384
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5174  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7987  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1289
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1625
 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):  2E-008 Pa (1.5E-010 mm Hg)
  Log Koa (Koawin est  ): 14.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  150 
       Octanol/air (Koa) model:  138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.1463 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 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    :  4.983E+004
      Log Koc:  4.698 

 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 = 0.196 (BCF = 1.569)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.787E+012  hours   (7.445E+010 days)
    Half-Life from Model Lake : 1.949E+013  hours   (8.121E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       8.04e-005       0.898        1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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