PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | N-{1-(4-Ethoxyphenyl)-2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)-N'-(1,3-thiazol-2-yl)succinamide | C24H34N4O5S

N-{1-(4-Ethoxyphenyl)-2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)-N'-(1,3-thiazol-2-yl)succinamide

  • Molecular FormulaC24H34N4O5S
  • Average mass490.616 Da
  • Monoisotopic mass490.224976 Da
  • ChemSpider ID2456602

More details:






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

Butanediamide, N1-[2-[(1,1-dimethylethyl)amino]-1-(4-ethoxyphenyl)-2-oxoethyl]-N1-(2-methoxyethyl)-N4-2-thiazolyl- [ACD/Index Name]
N-{1-(4-Ethoxyphenyl)-2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)-N'-(1,3-thiazol-2-yl)succinamid [German] [ACD/IUPAC Name]
N-{1-(4-Ethoxyphenyl)-2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)-N'-(1,3-thiazol-2-yl)succinamide [ACD/IUPAC Name]
N-{1-(4-Éthoxyphényl)-2-[(2-méthyl-2-propanyl)amino]-2-oxoéthyl}-N-(2-méthoxyéthyl)-N'-(1,3-thiazol-2-yl)succinamide [French] [ACD/IUPAC Name]

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

ASN 05395244 [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: 1.569
Molar Refractivity: 132.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.18
ACD/KOC (pH 5.5): 613.98
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.73
ACD/KOC (pH 7.4): 597.93
Polar Surface Area: 138 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 405.5±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-017  (Modified Grain method)
    Subcooled liquid VP: 9.24E-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):  1.41
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1902.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.651E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -21.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7450
   Biowin2 (Non-Linear Model)     :   0.7706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6734  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1854
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0884
 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):  1.23E-011 Pa (9.24E-014 mm Hg)
  Log Koa (Koawin est  ): 24.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+005 
       Octanol/air (Koa) model:  1E+012 
   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 =  94.6374 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.356 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    :  3.358E+004
      Log Koc:  4.526 

 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 = 1.794 (BCF = 62.2)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+020  hours   (5.196E+018 days)
    Half-Life from Model Lake :  1.36E+021  hours   (5.668E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       4.66e-010       2.71         1000       
   Water     5.61            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.297           3.89e+004    0          
     Persistence Time: 7.11e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement