ChemSpider 2D Image | N~2~-Acetyl-N-[2-(3,4-dihydroxyphenyl)ethyl]methioninamide | C15H22N2O4S

N2-Acetyl-N-[2-(3,4-dihydroxyphenyl)ethyl]methioninamide

  • Molecular FormulaC15H22N2O4S
  • Average mass326.411 Da
  • Monoisotopic mass326.130035 Da
  • ChemSpider ID2299732

More details:

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

Butanamide, 2-(acetylamino)-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(methylthio)- [ACD/Index Name]
N2-Acetyl-N-[2-(3,4-dihydroxyphenyl)ethyl]methioninamid [German] [ACD/IUPAC Name]
N2-Acetyl-N-[2-(3,4-dihydroxyphenyl)ethyl]methioninamide [ACD/IUPAC Name]
N2-Acétyl-N-[2-(3,4-dihydroxyphényl)éthyl]méthioninamide [French] [ACD/IUPAC Name]
127811-44-3 [RN]
2-Acetamido-N-(3,4-dihydroxyphenethyl)-4-(methylthio)butanamide
Butanamide, 2-(acetylamino)-N-(2-(3,4-dihydroxyphenyl)ethyl)-4-(methylthio)-
Dec-TA-870
Dethoxycarbonylated TA 870
N-(N-Acetylmethionyl)dopamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 696.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 374.9±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.56
ACD/KOC (pH 5.5): 86.35
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.53
ACD/KOC (pH 7.4): 85.68
Polar Surface Area: 124 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 260.9±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-015  (Modified Grain method)
    Subcooled liquid VP: 2.54E-012 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):  8092
       log Kow used: 0.71 (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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.867E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -18.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2987
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4073  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7985  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1901
   Biowin6 (MITI Non-Linear Model):   0.0638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7933
 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):  3.39E-010 Pa (2.54E-012 mm Hg)
  Log Koa (Koawin est  ): 19.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E+003 
       Octanol/air (Koa) model:  5.45E+006 
   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 =  97.7917 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2E+004
      Log Koc:  4.301 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+017  hours   (7.801E+015 days)
    Half-Life from Model Lake : 2.042E+018  hours   (8.51E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.46e-008       2.63         1000       
   Water     43.2            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement