ChemSpider 2D Image | 3,3'-Sulfanediylbis[N-(2,4-dimethylphenyl)propanamide] | C22H28N2O2S

3,3'-Sulfanediylbis[N-(2,4-dimethylphenyl)propanamide]

  • Molecular FormulaC22H28N2O2S
  • Average mass384.535 Da
  • Monoisotopic mass384.187134 Da
  • ChemSpider ID1366208

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

3,3'-Sulfandiylbis[N-(2,4-dimethylphenyl)propanamid] [German] [ACD/IUPAC Name]
3,3'-Sulfanediylbis[N-(2,4-dimethylphenyl)propanamide] [ACD/IUPAC Name]
3,3'-Sulfanediylbis[N-(2,4-diméthylphényl)propanamide] [French] [ACD/IUPAC Name]
Propanamide, 3,3'-thiobis[N-(2,4-dimethylphenyl)- [ACD/Index Name]
3,3'-thiobis[N-(2,4-dimethylphenyl)propanamide]
3-[3-(2,4-dimethylanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethylphenyl)propanamide
3-{[3-(2,4-dimethylanilino)-3-oxopropyl]sulfanyl}-N-(2,4-dimethylphenyl)propanamide
548448-41-5 [RN]
AC1LW71I
AGN-PC-0K8KLO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/11243393 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 607.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.3±31.5 °C
    Index of Refraction: 1.621
    Molar Refractivity: 115.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3495.71
    ACD/KOC (pH 5.5): 11967.92
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3496.77
    ACD/KOC (pH 7.4): 11971.56
    Polar Surface Area: 84 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 328.6±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-014  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  3.927
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -12.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2035
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9416  (months      )
   Biowin4 (Primary Survey Model) :   3.4297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2342
   Biowin6 (MITI Non-Linear Model):   0.0416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2554
 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):  4.67E-009 Pa (3.5E-011 mm Hg)
  Log Koa (Koawin est  ): 15.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  643 
       Octanol/air (Koa) model:  830 
   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 =  98.1091 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.308 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    :  1.134E+005
      Log Koc:  5.055 

 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 = 1.994 (BCF = 98.52)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.014E+010  hours   (2.089E+009 days)
    Half-Life from Model Lake : 5.469E+011  hours   (2.279E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00476         2.62         1000       
   Water     9.53            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.821           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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