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ChemSpider 2D Image | N-(2-Furylmethyl)-N-{2-[(2-methyl-2-butanyl)amino]-1-(4-methylphenyl)-2-oxoethyl}-N'-(1,3-thiazol-2-yl)succinamide | C26H32N4O4S

N-(2-Furylmethyl)-N-{2-[(2-methyl-2-butanyl)amino]-1-(4-methylphenyl)-2-oxoethyl}-N'-(1,3-thiazol-2-yl)succinamide

  • Molecular FormulaC26H32N4O4S
  • Average mass496.622 Da
  • Monoisotopic mass496.214417 Da
  • ChemSpider ID2456658

More details:






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

Butanediamide, N1-[2-[(1,1-dimethylpropyl)amino]-1-(4-methylphenyl)-2-oxoethyl]-N1-(2-furanylmethyl)-N4-2-thiazolyl- [ACD/Index Name]
N-(2-Furylmethyl)-N-{2-[(2-methyl-2-butanyl)amino]-1-(4-methylphenyl)-2-oxoethyl}-N'-(1,3-thiazol-2-yl)succinamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-N-{2-[(2-methyl-2-butanyl)amino]-1-(4-methylphenyl)-2-oxoethyl}-N'-(1,3-thiazol-2-yl)succinamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-N-{2-[(2-méthyl-2-butanyl)amino]-1-(4-méthylphényl)-2-oxoéthyl}-N'-(1,3-thiazol-2-yl)succinamide [French] [ACD/IUPAC Name]
N-[(1,1-Dimethyl-propylcarbamoyl)-p-tolyl-methyl]-N-furan-2-ylmethyl-N'-thiazol-2-yl-succinamide

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

ASN 05395549 [DBID]
MLS000527456 [DBID]
SMR000117930 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.596
Molar Refractivity: 136.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 710.19
ACD/KOC (pH 5.5): 3823.09
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 691.74
ACD/KOC (pH 7.4): 3723.79
Polar Surface Area: 133 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 401.9±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-017  (Modified Grain method)
    Subcooled liquid VP: 3.29E-014 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):  0.03613
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.966E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -19.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0123
   Biowin2 (Non-Linear Model)     :   0.9471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6521  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1184
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5674
 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):  4.39E-012 Pa (3.29E-014 mm Hg)
  Log Koa (Koawin est  ): 24.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E+005 
       Octanol/air (Koa) model:  6.89E+011 
   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 = 153.2225 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.838 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    :  5.257E+006
      Log Koc:  6.721 

 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 = 3.194 (BCF = 1563)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  1E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.305E+018  hours   (5.436E+016 days)
    Half-Life from Model Lake : 1.423E+019  hours   (5.931E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       9.78e-008       1.68         1000       
   Water     2.8             4.32e+003    1000       
   Soil      81.7            8.64e+003    1000       
   Sediment  15.5            3.89e+004    0          
     Persistence Time: 9.63e+003 hr




                    

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