ChemSpider 2D Image | (2E)-N-[3-Formyl-1,5-bis(methylamino)-2,4-dioxo-3-pentanyl]-N-methyl-2-(methylimino)acetamide | C12H20N4O4

(2E)-N-[3-Formyl-1,5-bis(methylamino)-2,4-dioxo-3-pentanyl]-N-methyl-2-(methylimino)acetamide

  • Molecular FormulaC12H20N4O4
  • Average mass284.312 Da
  • Monoisotopic mass284.148468 Da
  • ChemSpider ID168003

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[3-Formyl-1,5-bis(methylamino)-2,4-dioxo-3-pentanyl]-N-methyl-2-(methylimino)acetamid [German] [ACD/IUPAC Name]
(2E)-N-[3-Formyl-1,5-bis(methylamino)-2,4-dioxo-3-pentanyl]-N-methyl-2-(methylimino)acetamide [ACD/IUPAC Name]
(2E)-N-[3-Formyl-1,5-bis(méthylamino)-2,4-dioxo-3-pentanyl]-N-méthyl-2-(méthylimino)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[1-formyl-3-(methylamino)-1-[2-(methylamino)acetyl]-2-oxopropyl]-N-methyl-2-(methylimino)-, (2E)- [ACD/Index Name]
23380-07-6 [RN]
Cyclo(N-methylglycyl-N-methylglycyl-N-methylglycyl-N-methylglycyl)
Cyclo(tetra(sar))
Cyclo(tetra(sarcosyl))
Cyclotetrasarcosyl

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 380.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.1±30.7 °C
Index of Refraction: 1.526
Molar Refractivity: 74.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.88
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 19.66
ACD/KOC (pH 7.4): 276.00
Polar Surface Area: 108 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 241.8±7.0 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) =  -2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-008  (Modified Grain method)
    Subcooled liquid VP: 2.6E-006 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):  3.971e+004
       log Kow used: -2.02 (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:
       Aldehydes
       Aliphatic Amines
       Diketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.168E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.02  (KowWin est)
  Log Kaw used:  -18.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2444
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3308  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8238
   Biowin6 (MITI Non-Linear Model):   0.5698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8048
 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):  0.000347 Pa (2.6E-006 mm Hg)
  Log Koa (Koawin est  ): 16.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00865 
       Octanol/air (Koa) model:  4.78E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.238 
       Mackay model           :  0.409 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.5317 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.227E+016  hours   (3.428E+015 days)
    Half-Life from Model Lake : 8.975E+017  hours   (3.74E+016 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       2.35e-013       1.14         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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