ChemSpider 2D Image | N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYRIDIN-2-YL-ETHYL)-SUCCINAMIDE | C22H26N4O4

N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYRIDIN-2-YL-ETHYL)-SUCCINAMIDE

  • Molecular FormulaC22H26N4O4
  • Average mass410.466 Da
  • Monoisotopic mass410.195404 Da
  • ChemSpider ID4450156

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1027155-81-2 [RN]
Butanediamide, N1-[(1S)-2-(dimethylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-oxo-N4-[2-(2-pyridinyl)ethyl]- [ACD/Index Name]
N1-[(2S)-1-(Dimethylamino)-1-oxo-3-phenyl-2-propanyl]-2-oxo-N4-[2-(2-pyridinyl)ethyl]succinamid [German] [ACD/IUPAC Name]
N1-[(2S)-1-(Dimethylamino)-1-oxo-3-phenyl-2-propanyl]-2-oxo-N4-[2-(2-pyridinyl)ethyl]succinamide [ACD/IUPAC Name]
N1-[(2S)-1-(Diméthylamino)-1-oxo-3-phényl-2-propanyl]-2-oxo-N4-[2-(2-pyridinyl)éthyl]succinamide [French] [ACD/IUPAC Name]
N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYRIDIN-2-YL-ETHYL)-SUCCINAMIDE
N1-[(1S)-2-(Dimethylamino)-2-oxo-1-(phenylmethyl)ethyl]-2-oxo-N4-[2-(2-pyridinyl)ethyl]butanediamide
BEK
N-[(1S)-1-(dimethylcarbamoyl)-2-phenylethyl]-2-oxo-N'-[2-(pyridin-2-yl)ethyl]butanediamide
N-[(1S)-1-(dimethylcarbamoyl)-2-phenylethyl]-2-oxo-N'-[2-(pyridin-2-yl)ethyl]succinamide

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

C48 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.570
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 40.27
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.59
Polar Surface Area: 108 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 338.5±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-015  (Modified Grain method)
    Subcooled liquid VP: 1.22E-012 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):  2905
       log Kow used: -0.06 (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 :   1.13E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.529E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -21.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2654
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7876  (months      )
   Biowin4 (Primary Survey Model) :   3.7209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1511
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3838
 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):  1.63E-010 Pa (1.22E-012 mm Hg)
  Log Koa (Koawin est  ): 21.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+004 
       Octanol/air (Koa) model:  4.62E+008 
   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 =  50.2442 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.555 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    :  5511
      Log Koc:  3.741 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+020  hours   (4.374E+018 days)
    Half-Life from Model Lake : 1.145E+021  hours   (4.772E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.03e-010       5.11         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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