ChemSpider 2D Image | 9H-Fluoren-9-ylmethyl N-[(1S)-1-formyl-2-phenylethyl]carbamate | C24H21NO3

9H-Fluoren-9-ylmethyl N-[(1S)-1-formyl-2-phenylethyl]carbamate

  • Molecular FormulaC24H21NO3
  • Average mass371.428 Da
  • Monoisotopic mass371.152130 Da
  • ChemSpider ID8649786

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(2S)-1-Oxo-3-phényl-2-propanyl]carbamate de 9H-fluorén-9-ylméthyle [French] [ACD/IUPAC Name]
146803-43-2 [RN]
9H-Fluoren-9-ylmethyl [(2S)-1-oxo-3-phenyl-2-propanyl]carbamate [ACD/IUPAC Name]
9H-Fluoren-9-ylmethyl N-[(1S)-1-formyl-2-phenylethyl]carbamate
9H-Fluoren-9-ylmethyl-[(2S)-1-oxo-3-phenyl-2-propanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-formyl-2-phenylethyl]-, 9H-fluoren-9-ylmethyl ester [ACD/Index Name]
(9H-fluoren-9-yl)methyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
(S)-(9H-Fluoren-9-yl)methyl (1-oxo-3-phenylpropan-2-yl)carbamate
(S)-(9H-fluoren-9-yl)methyl 1-oxo-3-phenylpropan-2-ylcarbamate
9H-Fluoren-9-ylmethyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 565.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 295.9±28.7 °C
    Index of Refraction: 1.616
    Molar Refractivity: 107.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.60
    ACD/LogD (pH 5.5): 5.16
    ACD/BCF (pH 5.5): 4922.46
    ACD/KOC (pH 5.5): 15291.72
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4920.34
    ACD/KOC (pH 7.4): 15285.12
    Polar Surface Area: 55 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 306.1±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-010  (Modified Grain method)
    Subcooled liquid VP: 1.66E-008 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):  0.06225
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -10.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1723
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2263  (months      )
   Biowin4 (Primary Survey Model) :   3.5699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0152
   Biowin6 (MITI Non-Linear Model):   0.0472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4068
 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):  2.21E-006 Pa (1.66E-008 mm Hg)
  Log Koa (Koawin est  ): 15.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5640 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.889E+005
      Log Koc:  5.590 

 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 = 2.688 (BCF = 487.6)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.187E+009  hours   (9.112E+007 days)
    Half-Life from Model Lake : 2.386E+010  hours   (9.94E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.000176        4.24         1000       
   Water     7.89            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  6.17            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

    Click to predict properties on the Chemicalize site


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