ChemSpider 2D Image | 2-Methyl-2-propanyl {2-[(2-methyl-2-propanyl){2-[(2-methyl-2-propanyl)amino]-2-oxo-1-phenylethyl}amino]-2-oxoethyl}carbamate | C23H37N3O4

2-Methyl-2-propanyl {2-[(2-methyl-2-propanyl){2-[(2-methyl-2-propanyl)amino]-2-oxo-1-phenylethyl}amino]-2-oxoethyl}carbamate

  • Molecular FormulaC23H37N3O4
  • Average mass419.558 Da
  • Monoisotopic mass419.278412 Da
  • ChemSpider ID16508679

More details:

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

{2-[(2-Méthyl-2-propanyl){2-[(2-méthyl-2-propanyl)amino]-2-oxo-1-phényléthyl}amino]-2-oxoéthyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {2-[(2-methyl-2-propanyl){2-[(2-methyl-2-propanyl)amino]-2-oxo-1-phenylethyl}amino]-2-oxoethyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{2-[(2-methyl-2-propanyl){2-[(2-methyl-2-propanyl)amino]-2-oxo-1-phenylethyl}amino]-2-oxoethyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[(1,1-dimethylethyl)[2-[(1,1-dimethylethyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 556.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 290.5±32.9 °C
Index of Refraction: 1.510
Molar Refractivity: 119.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 67.32
ACD/KOC (pH 5.5): 365.29
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 61.61
ACD/KOC (pH 7.4): 334.29
Polar Surface Area: 95 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 34.9±7.0 dyne/cm
Molar Volume: 400.9±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-014  (Modified Grain method)
    Subcooled liquid VP: 2.95E-012 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):  0.3366
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.61 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.411E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -14.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3342
   Biowin2 (Non-Linear Model)     :   0.0259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6034  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9924  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1221
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6505
 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):  3.93E-010 Pa (2.95E-012 mm Hg)
  Log Koa (Koawin est  ): 18.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+003 
       Octanol/air (Koa) model:  1.85E+006 
   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 =  53.2633 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.410 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    :  278.4
      Log Koc:  2.445 

 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 = 2.760 (BCF = 575.2)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+013  hours   (4.997E+011 days)
    Half-Life from Model Lake : 1.308E+014  hours   (5.451E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       7.11e-005       4.82         1000       
   Water     3.59            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  5.33            3.89e+004    0          
     Persistence Time: 8.56e+003 hr

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