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ChemSpider 2D Image | 2-Methyl-2-propanyl [1-{allyl[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino}-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamate | C25H39N3O5S

2-Methyl-2-propanyl [1-{allyl[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino}-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamate

  • Molecular FormulaC25H39N3O5S
  • Average mass493.659 Da
  • Monoisotopic mass493.261047 Da
  • ChemSpider ID16518100

More details:

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

[1-{Allyl[2-(butylamino)-1-(2-hydroxyphényl)-2-oxoéthyl]amino}-4-(méthylsulfanyl)-1-oxo-2-butanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [1-{allyl[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino}-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[1-{allyl[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino}-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[1-[[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-2-propen-1-ylamino]carbonyl]-3-(methylthio)propyl]-, 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: 665.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.8±3.0 kJ/mol
Flash Point: 356.2±34.3 °C
Index of Refraction: 1.542
Molar Refractivity: 137.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 166.52
ACD/KOC (pH 5.5): 844.79
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 133.97
ACD/KOC (pH 7.4): 679.65
Polar Surface Area: 140 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 436.6±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-018  (Modified Grain method)
    Subcooled liquid VP: 9.63E-016 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):  0.3503
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.596E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -20.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7630
   Biowin2 (Non-Linear Model)     :   0.4302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1966  (months      )
   Biowin4 (Primary Survey Model) :   3.4962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2085
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2800
 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):  1.28E-013 Pa (9.63E-016 mm Hg)
  Log Koa (Koawin est  ): 24.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E+007 
       Octanol/air (Koa) model:  2.17E+012 
   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 = 139.1774 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.922 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  6238
      Log Koc:  3.795 

 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 = 2.844 (BCF = 698.9)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.183E+019  hours   (4.928E+017 days)
    Half-Life from Model Lake :  1.29E+020  hours   (5.375E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       8.89e-007       1.71         1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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