ChemSpider 2D Image | 2-Methyl-2-propanyl {3-methyl-1-[(2-methyl-2-propanyl){2-[(2-methyl-2-propanyl)amino]-2-oxo-1-phenylethyl}amino]-1-oxo-2-butanyl}carbamate | C26H43N3O4

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

  • Molecular FormulaC26H43N3O4
  • Average mass461.637 Da
  • Monoisotopic mass461.325348 Da
  • ChemSpider ID16531479

More details:

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

{3-Méthyl-1-[(2-méthyl-2-propanyl){2-[(2-méthyl-2-propanyl)amino]-2-oxo-1-phényléthyl}amino]-1-oxo-2-butanyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {3-methyl-1-[(2-methyl-2-propanyl){2-[(2-methyl-2-propanyl)amino]-2-oxo-1-phenylethyl}amino]-1-oxo-2-butanyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{3-methyl-1-[(2-methyl-2-propanyl){2-[(2-methyl-2-propanyl)amino]-2-oxo-1-phenylethyl}amino]-1-oxo-2-butanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[1-[[(1,1-dimethylethyl)[2-[(1,1-dimethylethyl)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, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 580.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 305.0±32.9 °C
Index of Refraction: 1.508
Molar Refractivity: 133.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 377.10
ACD/KOC (pH 5.5): 1279.41
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 328.57
ACD/KOC (pH 7.4): 1114.77
Polar Surface Area: 95 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 33.4±7.0 dyne/cm
Molar Volume: 447.3±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-015  (Modified Grain method)
    Subcooled liquid VP: 6.27E-013 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):  0.01348
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6728 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -14.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3142
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5104  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3973
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1674
 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):  8.36E-011 Pa (6.27E-013 mm Hg)
  Log Koa (Koawin est  ): 19.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+004 
       Octanol/air (Koa) model:  1.69E+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 =  62.2530 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.062 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    :  1404
      Log Koc:  3.147 

 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 = 3.781 (BCF = 6041)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.353E+012  hours   (2.23E+011 days)
    Half-Life from Model Lake :  5.84E+013  hours   (2.433E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.000559        4.12         1000       
   Water     1.44            4.32e+003    1000       
   Soil      63.5            8.64e+003    1000       
   Sediment  35.1            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

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