ChemSpider 2D Image | 3-Amino-N~2~-(ethoxycarbonyl)-3-oxoalaninamide | C6H11N3O4

3-Amino-N2-(ethoxycarbonyl)-3-oxoalaninamide

  • Molecular FormulaC6H11N3O4
  • Average mass189.169 Da
  • Monoisotopic mass189.074951 Da
  • ChemSpider ID261108

More details:

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

3-Amino-N2-(ethoxycarbonyl)-3-oxoalaninamid [German] [ACD/IUPAC Name]
3-Amino-N2-(ethoxycarbonyl)-3-oxoalaninamide [ACD/IUPAC Name]
3-Amino-N2-(éthoxycarbonyl)-3-oxoalaninamide [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-amino-1-(aminocarbonyl)-2-oxoethyl]-, ethyl ester [ACD/Index Name]
58178-23-7 [RN]
CARBAMIC ACID,[2-AMINO-1-(AMINOCARBONYL)-2-OXOETHYL]-, ETHYL ESTER (9CI)
ethyl N-(1,3-diamino-1,3-dioxopropan-2-yl)carbamate
ethyl N-(dicarbamoylmethyl)carbamate

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

NSC165469 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 458.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.4±27.3 °C
Index of Refraction: 1.508
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.17
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.76
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.69
Polar Surface Area: 125 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 141.8±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) =  -2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-007  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  4.371e+005
       log Kow used: -2.64 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.118E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.64  (KowWin est)
  Log Kaw used:  -14.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1573
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6260  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1793  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3583
   Biowin6 (MITI Non-Linear Model):   0.4023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5191
 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):  0.000548 Pa (4.11E-006 mm Hg)
  Log Koa (Koawin est  ): 11.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00547 
       Octanol/air (Koa) model:  0.164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5349 E-12 cm3/molecule-sec
      Half-Life =     0.548 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.83
      Log Koc:  1.034 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.575E+012  hours   (3.99E+011 days)
    Half-Life from Model Lake : 1.045E+014  hours   (4.352E+012 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       1.48e-009       13.1         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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