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

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

  • Molecular FormulaC22H28N2O2S
  • Average mass384.535 Da
  • Monoisotopic mass384.187134 Da
  • ChemSpider ID1394477

More details:

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

3,3'-Sulfandiylbis[N-(4-methylbenzyl)propanamid] [German] [ACD/IUPAC Name]
3,3'-Sulfanediylbis[N-(4-methylbenzyl)propanamide] [ACD/IUPAC Name]
3,3'-Sulfanediylbis[N-(4-méthylbenzyl)propanamide] [French] [ACD/IUPAC Name]
Propanamide, 3,3'-thiobis[N-[(4-methylphenyl)methyl]- [ACD/Index Name]
3,3'-thiobis[N-(4-methylbenzyl)propanamide]
MFCD03403111
N-(4-methylbenzyl)-3-({3-[(4-methylbenzyl)amino]-3-oxopropyl}sulfanyl)propanamide
N-(4-Methyl-benzyl)-3-[2-(4-methyl-benzylcarbamoyl)-ethylsulfanyl]-propionamide
N-[(4-METHYLPHENYL)METHYL]-3-[(2-{[(4-METHYLPHENYL)METHYL]CARBAMOYL}ETHYL)SULFANYL]PROPANAMIDE

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

AK-968/41925154 [DBID]
MLS000535616 [DBID]
SMR000143052 [DBID]
ZINC02114668 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 676.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 362.9±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 629.70
ACD/KOC (pH 5.5): 3509.32
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 629.70
ACD/KOC (pH 7.4): 3509.32
Polar Surface Area: 84 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 340.4±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-014  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  5.213
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4518 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.901E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -13.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0941
   Biowin2 (Non-Linear Model)     :   0.9835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0913  (months      )
   Biowin4 (Primary Survey Model) :   3.5667  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0563
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7174
 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-009 Pa (3.49E-011 mm Hg)
  Log Koa (Koawin est  ): 16.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  645 
       Octanol/air (Koa) model:  6.93E+003 
   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 =  91.5817 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.402 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    :  4.766E+005
      Log Koc:  5.678 

 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 = 1.883 (BCF = 76.32)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.918E+011  hours   (2.466E+010 days)
    Half-Life from Model Lake : 6.456E+012  hours   (2.69E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.000439        2.8          1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.563           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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