ChemSpider 2D Image | 2-Methyl-2-propanyl {1-[{1-(4-hydroxy-3-methylphenyl)-2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}(2-methylcyclopropyl)amino]-3-methyl-1-oxo-2-butanyl}carbamate | C27H43N3O5

2-Methyl-2-propanyl {1-[{1-(4-hydroxy-3-methylphenyl)-2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}(2-methylcyclopropyl)amino]-3-methyl-1-oxo-2-butanyl}carbamate

  • Molecular FormulaC27H43N3O5
  • Average mass489.647 Da
  • Monoisotopic mass489.320282 Da
  • ChemSpider ID16531464

More details:






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

{1-[{1-(4-Hydroxy-3-méthylphényl)-2-[(2-méthyl-2-propanyl)amino]-2-oxoéthyl}(2-méthylcyclopropyl)amino]-3-méthyl-1-oxo-2-butanyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {1-[{1-(4-hydroxy-3-methylphenyl)-2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}(2-methylcyclopropyl)amino]-3-methyl-1-oxo-2-butanyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{1-[{1-(4-hydroxy-3-methylphenyl)-2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}(2-methylcyclopropyl)amino]-3-methyl-1-oxo-2-butanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[1-[[[2-[(1,1-dimethylethyl)amino]-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl](2-methylcyclopropyl)amino]carbonyl]-2-methylpropyl]-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 637.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 339.4±34.3 °C
Index of Refraction: 1.549
Molar Refractivity: 136.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 92.71
ACD/KOC (pH 5.5): 416.42
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 78.42
ACD/KOC (pH 7.4): 352.25
Polar Surface Area: 115 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 37.4±7.0 dyne/cm
Molar Volume: 427.6±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-017  (Modified Grain method)
    Subcooled liquid VP: 8.86E-015 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):  0.03986
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.087E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -18.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5272
   Biowin2 (Non-Linear Model)     :   0.0386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6202  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0110  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4152
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0335
 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):  1.18E-012 Pa (8.86E-015 mm Hg)
  Log Koa (Koawin est  ): 24.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E+006 
       Octanol/air (Koa) model:  2.77E+011 
   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 = 107.0593 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.199 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    :  1051
      Log Koc:  3.022 

 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 = 3.719 (BCF = 5231)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+017  hours   (4.536E+015 days)
    Half-Life from Model Lake : 1.188E+018  hours   (4.949E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       2.51e-006       2.4          1000       
   Water     1.55            4.32e+003    1000       
   Soil      65.4            8.64e+003    1000       
   Sediment  33.1            3.89e+004    0          
     Persistence Time: 1.21e+004 hr




                    

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