ChemSpider 2D Image | 2-Methyl-2-propanyl {2-[{1-(2-hydroxyphenyl)-2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}(2-methyl-2-propanyl)amino]-2-oxoethyl}carbamate | C23H37N3O5

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

  • Molecular FormulaC23H37N3O5
  • Average mass435.557 Da
  • Monoisotopic mass435.273315 Da
  • ChemSpider ID16508694

More details:

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

{2-[{1-(2-Hydroxyphényl)-2-[(2-méthyl-2-propanyl)amino]-2-oxoéthyl}(2-méthyl-2-propanyl)amino]-2-oxoéthyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {2-[{1-(2-hydroxyphenyl)-2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}(2-methyl-2-propanyl)amino]-2-oxoethyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{2-[{1-(2-hydroxyphenyl)-2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}(2-methyl-2-propanyl)amino]-2-oxoethyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[(1,1-dimethylethyl)[2-[(1,1-dimethylethyl)amino]-1-(2-hydroxyphenyl)-2-oxoethyl]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: 1.1±0.1 g/cm3
Boiling Point: 591.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 311.7±32.9 °C
Index of Refraction: 1.519
Molar Refractivity: 120.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 41.45
ACD/KOC (pH 5.5): 278.52
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 36.96
ACD/KOC (pH 7.4): 248.31
Polar Surface Area: 115 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 36.7±7.0 dyne/cm
Molar Volume: 398.2±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-016  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  2.612
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.826E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -18.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3144
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6024  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1137
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6926
 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):  2.93E-011 Pa (2.2E-013 mm Hg)
  Log Koa (Koawin est  ): 22.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+005 
       Octanol/air (Koa) model:  5.9E+009 
   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 =  88.8825 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.444 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    :  460.3
      Log Koc:  2.663 

 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 = 2.390 (BCF = 245.5)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+017  hours   (4.896E+015 days)
    Half-Life from Model Lake : 1.282E+018  hours   (5.341E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       1.18e-007       2.89         1000       
   Water     4.04            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.78            3.89e+004    0          
     Persistence Time: 8.12e+003 hr

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