ChemSpider 2D Image | N-{2-[(2-Acetamidoethyl)disulfanyl]ethyl}-4-(oxoacetyl)benzamide | C15H18N2O4S2

N-{2-[(2-Acetamidoethyl)disulfanyl]ethyl}-4-(oxoacetyl)benzamide

  • Molecular FormulaC15H18N2O4S2
  • Average mass354.444 Da
  • Monoisotopic mass354.070801 Da
  • ChemSpider ID168753

More details:

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

73097-03-7 [RN]
Benzamide, N-[2-[[2-(acetylamino)ethyl]dithio]ethyl]-4-(1,2-dioxoethyl)- [ACD/Index Name]
N-[2-[[2-(Acetylamino)ethyl]dithio]ethyl]-4-(2-oxoacetyl)benzamide
N-{2-[(2-Acétamidoéthyl)disulfanyl]éthyl}-4-(2-oxoacétyl)benzamide [French] [ACD/IUPAC Name]
N-{2-[(2-Acetamidoethyl)disulfanyl]ethyl}-4-(oxoacetyl)benzamid [German] [ACD/IUPAC Name]
N-{2-[(2-Acetamidoethyl)disulfanyl]ethyl}-4-(oxoacetyl)benzamide [ACD/IUPAC Name]
Benzamide, N-(2-((2-(acetylamino)ethyl)dithio)ethyl)-4-(oxoacetyl)-
N-Acetyl-N'-(4-glyoxylylbenzoyl)cystamine
N-Acetyl-N'-(p-glyoxylylbenzoyl)cystamine
Nanpgbcystamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 635.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 338.2±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.31
ACD/KOC (pH 5.5): 99.05
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.31
ACD/KOC (pH 7.4): 99.05
Polar Surface Area: 143 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 275.0±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-013  (Modified Grain method)
    Subcooled liquid VP: 6.54E-011 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):  1603
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15869 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.091E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -16.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2837
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9439  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5533
   Biowin6 (MITI Non-Linear Model):   0.2742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5344
 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):  8.72E-009 Pa (6.54E-011 mm Hg)
  Log Koa (Koawin est  ): 17.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  344 
       Octanol/air (Koa) model:  3.71E+004 
   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 = 276.8516 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.817 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1083
      Log Koc:  3.034 

 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:  7.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.49E+015  hours   (6.206E+013 days)
    Half-Life from Model Lake : 1.625E+016  hours   (6.771E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.42e-007       0.927        1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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