ChemSpider 2D Image | 2-Methyl-2-propanyl (1-{[1-(2-hydroxyphenyl)-2-(isopropylamino)-2-oxoethyl](methyl)amino}-1-oxo-2-propanyl)carbamate | C20H31N3O5

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

  • Molecular FormulaC20H31N3O5
  • Average mass393.477 Da
  • Monoisotopic mass393.226379 Da
  • ChemSpider ID16499858

More details:

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

(1-{[1-(2-Hydroxyphényl)-2-(isopropylamino)-2-oxoéthyl](méthyl)amino}-1-oxo-2-propanyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (1-{[1-(2-hydroxyphenyl)-2-(isopropylamino)-2-oxoethyl](methyl)amino}-1-oxo-2-propanyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1-{[1-(2-hydroxyphenyl)-2-(isopropylamino)-2-oxoethyl](methyl)amino}-1-oxo-2-propanyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[[1-(2-hydroxyphenyl)-2-[(1-methylethyl)amino]-2-oxoethyl]methylamino]-1-methyl-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: 1.2±0.1 g/cm3
Boiling Point: 572.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 299.9±32.9 °C
Index of Refraction: 1.536
Molar Refractivity: 106.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 15.12
ACD/KOC (pH 5.5): 185.15
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 12.91
ACD/KOC (pH 7.4): 158.08
Polar Surface Area: 115 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 38.5±7.0 dyne/cm
Molar Volume: 341.0±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-015  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  74.67
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.450E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -18.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7022
   Biowin2 (Non-Linear Model)     :   0.3313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1197  (months      )
   Biowin4 (Primary Survey Model) :   3.3717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2754
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2226
 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):  1.99E-010 Pa (1.49E-012 mm Hg)
  Log Koa (Koawin est  ): 21.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+004 
       Octanol/air (Koa) model:  5.48E+008 
   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 =  91.9959 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  121
      Log Koc:  2.083 

 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 = 1.314 (BCF = 20.58)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.604E+017  hours   (1.085E+016 days)
    Half-Life from Model Lake : 2.841E+018  hours   (1.184E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       2.32e-008       2.79         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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