ChemSpider 2D Image | 2-Methyl-2-propanyl {2-[(2-aminoethyl)amino]-2-oxoethyl}carbamate | C9H19N3O3

2-Methyl-2-propanyl {2-[(2-aminoethyl)amino]-2-oxoethyl}carbamate

  • Molecular FormulaC9H19N3O3
  • Average mass217.266 Da
  • Monoisotopic mass217.142639 Da
  • ChemSpider ID9732354

More details:






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

{2-[(2-Aminoéthyl)amino]-2-oxoéthyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {2-[(2-aminoethyl)amino]-2-oxoethyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{2-[(2-aminoethyl)amino]-2-oxoethyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[(2-aminoethyl)amino]-2-oxoethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
[(2-aminoethylcarbamoyl)methyl]carbamic acid-tert-butyl ester
167861-58-7 [RN]
AGN-PC-00BJJG
MFCD11869109
SCHEMBL4589365
tert-butyl (2-((2-aminoethyl)amino)-2-oxoethyl)carbamate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 420.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.0±24.6 °C
Index of Refraction: 1.477
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.58
ACD/LogD (pH 5.5): -3.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.02
Polar Surface Area: 93 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 199.1±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) =  -1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-006  (Modified Grain method)
    Subcooled liquid VP: 4.39E-005 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):  1.812e+004
       log Kow used: -1.19 (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:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.276E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.19  (KowWin est)
  Log Kaw used:  -10.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9037
   Biowin2 (Non-Linear Model)     :   0.9531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8232  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3993
   Biowin6 (MITI Non-Linear Model):   0.2728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0495
 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):  0.00585 Pa (4.39E-005 mm Hg)
  Log Koa (Koawin est  ): 9.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000513 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0182 
       Mackay model           :  0.0394 
       Octanol/air (Koa) model:  0.0958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3498 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.8
      Log Koc:  2.056 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.545E-005  L/mol-sec
  Kb Half-Life at pH 8:     862.963  years  
  Kb Half-Life at pH 7:    8629.627  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.945E+009  hours   (1.227E+008 days)
    Half-Life from Model Lake : 3.213E+010  hours   (1.339E+009 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       4.2e-006        5.1          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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