ChemSpider 2D Image | N-[(3S)-2,6-Dioxo-3-piperidinyl]-2-phenylacetamide | C13H14N2O3

N-[(3S)-2,6-Dioxo-3-piperidinyl]-2-phenylacetamide

  • Molecular FormulaC13H14N2O3
  • Average mass246.262 Da
  • Monoisotopic mass246.100449 Da
  • ChemSpider ID50771
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Benzeneacetamide, N-[(3S)-2,6-dioxo-3-piperidinyl]- [ACD/Index Name]
N-[(3S)-2,6-Dioxo-3-piperidinyl]-2-phenylacetamid [German] [ACD/IUPAC Name]
N-[(3S)-2,6-Dioxo-3-piperidinyl]-2-phenylacetamide [ACD/IUPAC Name]
N-[(3S)-2,6-Dioxo-3-pipéridinyl]-2-phénylacétamide [French] [ACD/IUPAC Name]
3-((Phenylacetyl)amino)-2,6-piperidinedione
3-(N-Phenylacetylamino)-2,6-piperidinedione
3-Phenylacetylamino-2,6-piperidinedione
91531-30-5 [RN]
A10
Antineoplaston A10
More...

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

A 10 [DBID]
A-10 [DBID]
NCI60_005691 [DBID]
NSC619130 [DBID]
NSC-648539 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.2±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 243.7±30.0 °C
Index of Refraction: 1.584
Molar Refractivity: 64.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 39.51
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 39.49
Polar Surface Area: 75 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 193.5±5.0 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) =  -0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-013  (Modified Grain method)
    Subcooled liquid VP: 2.66E-010 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):  5161
       log Kow used: -0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7286e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.103E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.74  (KowWin est)
  Log Kaw used:  -12.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0232
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1434
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3131
 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):  3.55E-008 Pa (2.66E-010 mm Hg)
  Log Koa (Koawin est  ): 11.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.6 
       Octanol/air (Koa) model:  0.0604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9509 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.295 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    :  2986
      Log Koc:  3.475 

 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: -0.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.076E+010  hours   (2.115E+009 days)
    Half-Life from Model Lake : 5.538E+011  hours   (2.307E+010 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       0.00141         6.59         1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 972 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form