ChemSpider 2D Image | CAY10506 | C20H26N2O4S3

CAY10506

  • Molecular FormulaC20H26N2O4S3
  • Average mass454.626 Da
  • Monoisotopic mass454.105469 Da
  • ChemSpider ID8131222

More details:






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

1,2-Dithiolane-3-pentanamide, N-[2-[4-[(2,4-dioxo-5-thiazolidinyl)methyl]phenoxy]ethyl]- [ACD/Index Name]
292615-75-9 [RN]
CAY10506
N-(2-{4-[(2,4-Dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)-5-(1,2-dithiolan-3-yl)pentanamid [German] [ACD/IUPAC Name]
N-(2-{4-[(2,4-Dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)-5-(1,2-dithiolan-3-yl)pentanamide [ACD/IUPAC Name]
N-(2-{4-[(2,4-Dioxo-1,3-thiazolidin-5-yl)méthyl]phénoxy}éthyl)-5-(1,2-dithiolan-3-yl)pentanamide [French] [ACD/IUPAC Name]
N-(2-{4-[(2,4-dioxa-1,3-thiazolidine-5-yl)methyl]phenoxy}-ethyl)-5-(1,2-dithiolan-3-yl)pentanamide
N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-5-(dithiolan-3-yl)pentanamide
N-[2-[4-[(2,4-dioxo-5-thiazolidinyl)methyl]phenoxy]ethyl]-1,2-dithiolane-3-pentanamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 722.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 390.4±27.3 °C
Index of Refraction: 1.612
Molar Refractivity: 121.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 140.64
ACD/KOC (pH 5.5): 1155.99
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 14.49
ACD/KOC (pH 7.4): 119.11
Polar Surface Area: 160 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 348.2±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  770.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-019  (Modified Grain method)
    Subcooled liquid VP: 2.04E-015 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):  0.3718
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.817E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -14.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9278
   Biowin2 (Non-Linear Model)     :   0.8879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0073  (months      )
   Biowin4 (Primary Survey Model) :   3.4058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0195
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0625
 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):  2.72E-013 Pa (2.04E-015 mm Hg)
  Log Koa (Koawin est  ): 18.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+007 
       Octanol/air (Koa) model:  8.18E+005 
   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 = 326.8071 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.565 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    :  5.065E+004
      Log Koc:  4.705 

 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 = 2.522 (BCF = 332.8)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.125E+013  hours   (4.686E+011 days)
    Half-Life from Model Lake : 1.227E+014  hours   (5.112E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.0201          0.786        1000       
   Water     12.6            1.44e+003    1000       
   Soil      81.5            2.88e+003    1000       
   Sediment  5.86            1.3e+004     0          
     Persistence Time: 1.76e+003 hr




                    

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