ChemSpider 2D Image | 2,2'-Dithiobis-(5-(acetylamino)-benzamide) | C18H18N4O4S2

2,2'-Dithiobis-(5-(acetylamino)-benzamide)

  • Molecular FormulaC18H18N4O4S2
  • Average mass418.490 Da
  • Monoisotopic mass418.076935 Da
  • ChemSpider ID407227

More details:

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

2,2'-Disulfandiylbis(5-acetamidobenzamid) [German] [ACD/IUPAC Name]
2,2'-Disulfanediylbis(5-acetamidobenzamide) [ACD/IUPAC Name]
2,2'-Disulfanediylbis(5-acétamidobenzamide) [French] [ACD/IUPAC Name]
2,2'-Dithiobis-(5-(acetylamino)-benzamide)
2,2'-Dithiobis-[5-(acetylamino)-benzamide]
Benzamide, 2,2'-dithiobis[5-(acetylamino)- [ACD/Index Name]
171744-41-5 [RN]
DIBA-3
Disulfide benzamide analog

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

AIDS032761 [DBID]
AIDS-032761 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 707.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 381.8±32.9 °C
Index of Refraction: 1.703
Molar Refractivity: 110.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.08
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 48.20
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 48.20
Polar Surface Area: 195 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 80.5±5.0 dyne/cm
Molar Volume: 284.5±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) =  -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  798.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-020  (Modified Grain method)
    Subcooled liquid VP: 3.49E-016 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):  2032
       log Kow used: -1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  289.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.845E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (KowWin est)
  Log Kaw used:  -24.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3889
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0575  (months      )
   Biowin4 (Primary Survey Model) :   4.0657  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0238
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1671
 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):  4.65E-014 Pa (3.49E-016 mm Hg)
  Log Koa (Koawin est  ): 22.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45E+007 
       Octanol/air (Koa) model:  1.22E+010 
   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 = 241.1932 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   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    :  669
      Log Koc:  2.825 

 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: -1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.045E+022  hours   (2.936E+021 days)
    Half-Life from Model Lake : 7.686E+023  hours   (3.202E+022 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       1.6e-009        1.06         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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