ChemSpider 2D Image | N,N'-Diacetyl-N,N'-dimethyl-D-cystinamide | C12H22N4O4S2

N,N'-Diacetyl-N,N'-dimethyl-D-cystinamide

  • Molecular FormulaC12H22N4O4S2
  • Average mass350.457 Da
  • Monoisotopic mass350.108246 Da
  • ChemSpider ID167384

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

D-Cystinamide, N,N'-diacetyl-N,N'-dimethyl- [ACD/Index Name]
N,N'-Diacetyl-N,N'-dimethyl-D-cystinamid [German] [ACD/IUPAC Name]
N,N'-Diacetyl-N,N'-dimethyl-D-cystinamide [ACD/IUPAC Name]
N,N'-Diacétyl-N,N'-diméthyl-D-cystinamide [French] [ACD/IUPAC Name]
(2S)-2-ACETAMIDO-3-{[(2S)-2-ACETAMIDO-2-(METHYLCARBAMOYL)ETHYL]DISULFANYL}-N-METHYLPROPANAMIDE
13028-62-1 [RN]
N,N'-diacetyl-L-cystine bis(methylamide)
Propanamide, 3,3'-dithiobis(2-(acetylamino)-N-methyl-, (S)-
THULIUM TRICYCLOPENTA-2,4-DIENIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 777.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 424.0±32.9 °C
Index of Refraction: 1.544
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.49
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.49
Polar Surface Area: 167 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 279.1±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) =  -2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-016  (Modified Grain method)
    Subcooled liquid VP: 6.05E-013 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):  1.559e+004
       log Kow used: -2.01 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.01  (KowWin est)
  Log Kaw used:  -21.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4213
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2079  (months      )
   Biowin4 (Primary Survey Model) :   4.1638  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1752
   Biowin6 (MITI Non-Linear Model):   0.0352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0334
 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):  8.07E-011 Pa (6.05E-013 mm Hg)
  Log Koa (Koawin est  ): 19.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72E+004 
       Octanol/air (Koa) model:  3.52E+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 = 319.8189 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.080 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    :  9699
      Log Koc:  3.987 

 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: -2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.563E+019  hours   (2.735E+018 days)
    Half-Life from Model Lake :  7.16E+020  hours   (2.983E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.32e-010       0.803        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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