ChemSpider 2D Image | Ethyl [4-({[(2R,4S)-2-(1H-imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate | C24H27N3O5S

Ethyl [4-({[(2R,4S)-2-(1H-imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate

  • Molecular FormulaC24H27N3O5S
  • Average mass469.553 Da
  • Monoisotopic mass469.167145 Da
  • ChemSpider ID18725842

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[4-({[(2R,4S)-2-(1H-Imidazol-1-ylméthyl)-2-(4-méthoxyphényl)-1,3-dioxolan-4-yl]méthyl}sulfanyl)phényl]carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[4-[[[(2R,4S)-2-(1H-imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]thio]phenyl]-, ethyl ester [ACD/Index Name]
Ethyl [4-({[(2R,4S)-2-(1H-imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamate [ACD/IUPAC Name]
Ethyl-[4-({[(2R,4S)-2-(1H-imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)phenyl]carbamat [German] [ACD/IUPAC Name]
124784-31-2 [RN]
Erbulozole [Wiki]
Ethyl N-[4-[[(2R,4S)-2-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]carbamate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 632.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.5±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 127.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 17.90
ACD/KOC (pH 5.5): 111.99
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 321.70
ACD/KOC (pH 7.4): 2012.39
Polar Surface Area: 109 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 366.1±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-014  (Modified Grain method)
    Subcooled liquid VP: 3.3E-011 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):  0.09492
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.940E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -16.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1432
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8272  (months      )
   Biowin4 (Primary Survey Model) :   3.2681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1909
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0461
 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):  4.4E-009 Pa (3.3E-011 mm Hg)
  Log Koa (Koawin est  ): 20.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  682 
       Octanol/air (Koa) model:  1.51E+008 
   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 = 121.6496 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 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    :  1754
      Log Koc:  3.244 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.796E-004  L/mol-sec
  Kb Half-Life at pH 8:      78.558  years  
  Kb Half-Life at pH 7:     785.583  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.971 (BCF = 936.3)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.422E+014  hours   (2.259E+013 days)
    Half-Life from Model Lake : 5.915E+015  hours   (2.464E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       4.83e-007       2.11         1000       
   Water     6.96            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

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