ChemSpider 2D Image | Benzyl N-[(9H-fluoren-9-ylmethoxy)carbonyl]serinate | C25H23NO5

Benzyl N-[(9H-fluoren-9-ylmethoxy)carbonyl]serinate

  • Molecular FormulaC25H23NO5
  • Average mass417.454 Da
  • Monoisotopic mass417.157623 Da
  • ChemSpider ID8868623

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

73724-46-6 [RN]
benzyl N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-serinate
Benzyl N-[(9H-fluoren-9-ylmethoxy)carbonyl]serinate [ACD/IUPAC Name]
Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]serinat [German] [ACD/IUPAC Name]
L-serine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, phenylmethyl ester
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-serine phenylmethyl ester
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]sérinate de benzyle [French] [ACD/IUPAC Name]
Serine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, phenylmethyl ester [ACD/Index Name]
(S)-benzyl 2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxypropanoate
(S)-Benzyl2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxypropanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 656.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.5±3.0 kJ/mol
    Flash Point: 350.7±31.5 °C
    Index of Refraction: 1.621
    Molar Refractivity: 114.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2826.22
    ACD/KOC (pH 5.5): 10279.32
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2818.67
    ACD/KOC (pH 7.4): 10251.84
    Polar Surface Area: 85 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 326.3±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-014  (Modified Grain method)
    Subcooled liquid VP: 8.46E-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):  0.07472
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.249E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -14.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1440
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0211
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0843
 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):  1.13E-009 Pa (8.46E-012 mm Hg)
  Log Koa (Koawin est  ): 18.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+003 
       Octanol/air (Koa) model:  1.15E+006 
   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 =  33.9422 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.781 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    :  5.148E+004
      Log Koc:  4.712 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.464E-001  L/mol-sec
  Kb Half-Life at pH 8:      54.798  days   
  Kb Half-Life at pH 7:       1.500  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.710 (BCF = 51.31)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.451E+013  hours   (1.021E+012 days)
    Half-Life from Model Lake : 2.674E+014  hours   (1.114E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       5.34e-005       7.56         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.42            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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