ChemSpider 2D Image | N~2~-Acetylglycinamide | C4H8N2O2

N2-Acetylglycinamide

  • Molecular FormulaC4H8N2O2
  • Average mass116.118 Da
  • Monoisotopic mass116.058578 Da
  • ChemSpider ID26351

More details:






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

Acetamide, N-(2-amino-2-oxoethyl)- [ACD/Index Name]
N-(2-Amino-2-oxoethyl)acetamid
N-(2-Amino-2-oxoethyl)acetamide
N-(2-Amino-2-oxoéthyl)acétamide
N2-Acetylglycinamid [German] [ACD/IUPAC Name]
N2-Acetylglycinamide [ACD/IUPAC Name]
N2-Acétylglycinamide [French] [ACD/IUPAC Name]
17140-56-6 [RN]
2-(Acetylamino)acetamide
220-058-2 [EINECS]
More...

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

280216_ALDRICH [DBID]
NSC514773 [DBID]
ZINC01603744 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 438.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.7±24.0 °C
Index of Refraction: 1.461
Molar Refractivity: 27.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.87
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.76
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.76
Polar Surface Area: 72 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 101.3±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) =  -1.99
    Log Kow (Exper. database match) =  -1.83
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-005  (Modified Grain method)
    MP  (exp database):  140-143 deg C
    Subcooled liquid VP: 0.000175 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):  1.855e+005
       log Kow used: -1.83 (expkow database)
       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 :   1.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.966E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.83  (exp database)
  Log Kaw used:  -8.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1126
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8341  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0911  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6698
   Biowin6 (MITI Non-Linear Model):   0.8012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3532
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0233 Pa (0.000175 mm Hg)
  Log Koa (Koawin est  ): 6.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  7.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00462 
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  6.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4741 E-12 cm3/molecule-sec
      Half-Life =     1.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0074 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.381
      Log Koc:  0.805 

 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: -1.83 (expkow database)

 Volatilization from Water:
    Henry LC:  1.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.347E+006  hours   (2.228E+005 days)
    Half-Life from Model Lake : 5.833E+007  hours   (2.43E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0028          24.5         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 579 hr




                    

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