ChemSpider 2D Image | Ethyl {[2-(4-morpholinyl)ethyl]carbamoyl}carbamate | C10H19N3O4

Ethyl {[2-(4-morpholinyl)ethyl]carbamoyl}carbamate

  • Molecular FormulaC10H19N3O4
  • Average mass245.276 Da
  • Monoisotopic mass245.137558 Da
  • ChemSpider ID4099518

More details:






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

{[2-(4-Morpholinyl)éthyl]carbamoyl}carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[[[2-(4-morpholinyl)ethyl]amino]carbonyl]-, ethyl ester [ACD/Index Name]
Ethyl {[2-(4-morpholinyl)ethyl]carbamoyl}carbamate [ACD/IUPAC Name]
Ethyl-{[2-(4-morpholinyl)ethyl]carbamoyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, [[[2-(4-morpholinyl)ethyl]amino]carbonyl]-, ethyl ester
ethyl {[(2-morpholin-4-ylethyl)amino]carbonyl}carbamate
ethyl {[(2-morpholin-4-ylethyl)amino]carbonylamino}formate
ethyl {[2-(morpholin-4-yl)ethyl]carbamoyl}carbamate
ETHYL N-{[2-(MORPHOLIN-4-YL)ETHYL]CARBAMOYL}CARBAMATE

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

A3522/0149145 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.487
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.16
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.57
Polar Surface Area: 80 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 210.4±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-007  (Modified Grain method)
    Subcooled liquid VP: 8.64E-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):  1458
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.884E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -12.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0782
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3937  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1961  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1266
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9777
 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):  0.00115 Pa (8.64E-006 mm Hg)
  Log Koa (Koawin est  ): 12.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0026 
       Octanol/air (Koa) model:  0.973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.086 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.5637 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.31
      Log Koc:  1.286 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.487E-002  L/mol-sec
  Kb Half-Life at pH 8:     322.539  days   
  Kb Half-Life at pH 7:       8.831  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.827E+011  hours   (7.611E+009 days)
    Half-Life from Model Lake : 1.993E+012  hours   (8.303E+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       7.82e-008       1.56         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr




                    

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