ChemSpider 2D Image | 2-Methyl-2-propanyl [(2R)-2-{2-[(4-carbamimidoylbenzyl)amino]-2-oxoethyl}-3-oxo-4-morpholinyl]carbamate | C19H27N5O5

2-Methyl-2-propanyl [(2R)-2-{2-[(4-carbamimidoylbenzyl)amino]-2-oxoethyl}-3-oxo-4-morpholinyl]carbamate

  • Molecular FormulaC19H27N5O5
  • Average mass405.448 Da
  • Monoisotopic mass405.201233 Da
  • ChemSpider ID9169451

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(2R)-2-{2-[(4-Carbamimidoylbenzyl)amino]-2-oxoéthyl}-3-oxo-4-morpholinyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2R)-2-{2-[(4-carbamimidoylbenzyl)amino]-2-oxoethyl}-3-oxo-4-morpholinyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2R)-2-{2-[(4-carbamimidoylbenzyl)amino]-2-oxoethyl}-3-oxo-4-morpholinyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(2R)-2-[2-[[[4-[(Z)-aminoiminomethyl]phenyl]methyl]amino]-2-oxoethyl]-3-oxo-4-morpholinyl]-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 104.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -1.60
ACD/LogD (pH 5.5): -2.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 147 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 302.6±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) =  -0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-014  (Modified Grain method)
    Subcooled liquid VP: 1.45E-011 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):  665.6
       log Kow used: -0.80 (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:
       Hydrazines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.236E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.80  (KowWin est)
  Log Kaw used:  -21.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2334
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0282  (months      )
   Biowin4 (Primary Survey Model) :   3.3050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5916
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1256
 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):  1.93E-009 Pa (1.45E-011 mm Hg)
  Log Koa (Koawin est  ): 20.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+003 
       Octanol/air (Koa) model:  4.91E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.1008 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3488
      Log Koc:  3.543 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.374E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.879  days   
  Kb Half-Life at pH 7:     108.788  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.077E+019  hours   (2.532E+018 days)
    Half-Life from Model Lake : 6.629E+020  hours   (2.762E+019 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       2.63e-011       2.29         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement