ChemSpider 2D Image | N-(2-Methoxyethyl)-N-{2-[(2-methoxyethyl)amino]-1-(4-methylphenyl)-2-oxoethyl}-N'-(2-pyridinyl)succinamide | C24H32N4O5

N-(2-Methoxyethyl)-N-{2-[(2-methoxyethyl)amino]-1-(4-methylphenyl)-2-oxoethyl}-N'-(2-pyridinyl)succinamide

  • Molecular FormulaC24H32N4O5
  • Average mass456.535 Da
  • Monoisotopic mass456.237274 Da
  • ChemSpider ID2456288

More details:

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

Butanediamide, N1-(2-methoxyethyl)-N1-[2-[(2-methoxyethyl)amino]-1-(4-methylphenyl)-2-oxoethyl]-N4-2-pyridinyl- [ACD/Index Name]
N-(2-Methoxyethyl)-N-{2-[(2-methoxyethyl)amino]-1-(4-methylphenyl)-2-oxoethyl}-N'-(2-pyridinyl)succinamid [German] [ACD/IUPAC Name]
N-(2-Methoxyethyl)-N-{2-[(2-methoxyethyl)amino]-1-(4-methylphenyl)-2-oxoethyl}-N'-(2-pyridinyl)succinamide [ACD/IUPAC Name]
N-(2-Méthoxyéthyl)-N-{2-[(2-méthoxyéthyl)amino]-1-(4-méthylphényl)-2-oxoéthyl}-N'-(2-pyridinyl)succinamide [French] [ACD/IUPAC Name]
N-(2-METHOXYETHYL)-N-{[(2-METHOXYETHYL)CARBAMOYL](4-METHYLPHENYL)METHYL}-N`-(PYRIDIN-2-YL)BUTANEDIAMIDE
N-(2-METHOXYETHYL)-N-{[(2-METHOXYETHYL)CARBAMOYL](4-METHYLPHENYL)METHYL}-N`-(PYRIDIN-2-YL)SUCCINAMIDE

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

ASN 05392551 [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: 740.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.0±3.0 kJ/mol
Flash Point: 401.7±32.9 °C
Index of Refraction: 1.570
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 12.97
ACD/KOC (pH 5.5): 217.40
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.09
ACD/KOC (pH 7.4): 219.32
Polar Surface Area: 110 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 381.6±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-016  (Modified Grain method)
    Subcooled liquid VP: 2.69E-013 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):  128
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -22.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3660
   Biowin2 (Non-Linear Model)     :   0.0349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7213  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0980
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8463
 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):  3.59E-011 Pa (2.69E-013 mm Hg)
  Log Koa (Koawin est  ): 23.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+004 
       Octanol/air (Koa) model:  5.35E+010 
   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 =  83.0276 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.546 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    :  6409
      Log Koc:  3.807 

 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 = 0.224 (BCF = 1.674)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.028E+020  hours   (2.928E+019 days)
    Half-Life from Model Lake : 7.667E+021  hours   (3.195E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.02e-010       3.09         1000       
   Water     44              4.32e+003    1000       
   Soil      55.9            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.8e+003 hr

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