ChemSpider 2D Image | 2-Methyl-2-propanyl (1-{[2-(isopropylamino)-2-oxo-1-phenylethyl](2-methyl-2-propanyl)amino}-3-methyl-1-oxo-2-butanyl)carbamate | C25H41N3O4

2-Methyl-2-propanyl (1-{[2-(isopropylamino)-2-oxo-1-phenylethyl](2-methyl-2-propanyl)amino}-3-methyl-1-oxo-2-butanyl)carbamate

  • Molecular FormulaC25H41N3O4
  • Average mass447.611 Da
  • Monoisotopic mass447.309692 Da
  • ChemSpider ID16531478

More details:






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

(1-{[2-(Isopropylamino)-2-oxo-1-phényléthyl](2-méthyl-2-propanyl)amino}-3-méthyl-1-oxo-2-butanyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (1-{[2-(isopropylamino)-2-oxo-1-phenylethyl](2-methyl-2-propanyl)amino}-3-methyl-1-oxo-2-butanyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1-{[2-(isopropylamino)-2-oxo-1-phenylethyl](2-methyl-2-propanyl)amino}-3-methyl-1-oxo-2-butanyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[1-[[(1,1-dimethylethyl)[2-[(1-methylethyl)amino]-2-oxo-1-phenylethyl]amino]carbonyl]-2-methylpropyl]-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 574.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 300.9±32.9 °C
Index of Refraction: 1.514
Molar Refractivity: 128.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 650.41
ACD/KOC (pH 5.5): 2659.97
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 561.82
ACD/KOC (pH 7.4): 2297.65
Polar Surface Area: 95 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 33.8±7.0 dyne/cm
Molar Volume: 426.8±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-015  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.04032
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -14.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5048
   Biowin2 (Non-Linear Model)     :   0.0908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7535  (months      )
   Biowin4 (Primary Survey Model) :   3.1054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4742
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9194
 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):  1.41E-010 Pa (1.06E-012 mm Hg)
  Log Koa (Koawin est  ): 19.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+004 
       Octanol/air (Koa) model:  7.94E+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 =  64.0257 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.005 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    :  983.5
      Log Koc:  2.993 

 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 = 3.432 (BCF = 2703)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.998E+012  hours   (2.916E+011 days)
    Half-Life from Model Lake : 7.635E+013  hours   (3.181E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.000741        4.01         1000       
   Water     4.62            1.44e+003    1000       
   Soil      64.7            2.88e+003    1000       
   Sediment  30.7            1.3e+004     0          
     Persistence Time: 4.03e+003 hr




                    

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