ChemSpider 2D Image | 9H-Fluoren-9-ylmethyl [(2S)-1-(4-tert-butoxyphenyl)-3-hydroxypropan-2-yl]carbamate | C28H31NO4

9H-Fluoren-9-ylmethyl [(2S)-1-(4-tert-butoxyphenyl)-3-hydroxypropan-2-yl]carbamate

  • Molecular FormulaC28H31NO4
  • Average mass445.550 Da
  • Monoisotopic mass445.225311 Da
  • ChemSpider ID5347421

  • defined stereocentres - 1 of 1 defined stereocentres

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

[(2S)-1-Hydroxy-3-{4-[(2-méthyl-2-propanyl)oxy]phényl}-2-propanyl]carbamate de 9H-fluorén-9-ylméthyle [French] [ACD/IUPAC Name]
187526-99-4 [RN]
9H-Fluoren-9-ylmethyl [(2S)-1-(4-tert-butoxyphenyl)-3-hydroxypropan-2-yl]carbamate
9H-Fluoren-9-ylmethyl [(2S)-1-hydroxy-3-{4-[(2-methyl-2-propanyl)oxy]phenyl}-2-propanyl]carbamate [ACD/IUPAC Name]
9H-Fluoren-9-ylmethyl N-[(1S)-2-[4-(1,1-dimethylethoxy)phenyl]-1-(hydroxymethyl)ethyl]carbamate
9H-Fluoren-9-ylmethyl-[(2S)-1-hydroxy-3-{4-[(2-methyl-2-propanyl)oxy]phenyl}-2-propanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-2-[4-(1,1-dimethylethoxy)phenyl]-1-(hydroxymethyl)ethyl]-, 9H-fluoren-9-ylmethyl ester [ACD/Index Name]
(9H-fluoren-9-yl)methyl N-[(2S)-1-[4-(tert-butoxy)phenyl]-3-hydroxypropan-2-yl]carbamate
[187526-99-4] [RN]
3-Formylbiphenyl-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01044433 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 646.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 344.5±31.5 °C
    Index of Refraction: 1.594
    Molar Refractivity: 128.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.23
    ACD/LogD (pH 5.5): 5.63
    ACD/BCF (pH 5.5): 11259.83
    ACD/KOC (pH 5.5): 27648.73
    ACD/LogD (pH 7.4): 5.63
    ACD/BCF (pH 7.4): 11258.12
    ACD/KOC (pH 7.4): 27644.54
    Polar Surface Area: 68 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 379.9±3.0 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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-015  (Modified Grain method)
    Subcooled liquid VP: 1.33E-012 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):  0.001202
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045097 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.658E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -14.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8310
   Biowin2 (Non-Linear Model)     :   0.6197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9079  (months      )
   Biowin4 (Primary Survey Model) :   3.3146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1503
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8883
 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):  1.77E-010 Pa (1.33E-012 mm Hg)
  Log Koa (Koawin est  ): 19.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+004 
       Octanol/air (Koa) model:  2.36E+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 =  72.8431 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.762 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    :  5.401E+005
      Log Koc:  5.732 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.168 (BCF = 1473)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.539E+012  hours   (2.725E+011 days)
    Half-Life from Model Lake : 7.133E+013  hours   (2.972E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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        3.52         1000       
   Water     2.75            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  44.8            1.3e+004     0          
     Persistence Time: 4.98e+003 hr

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