ChemSpider 2D Image | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-5-phenyl-L-norvaline | C26H25NO4

N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-5-phenyl-L-norvaline

  • Molecular FormulaC26H25NO4
  • Average mass415.481 Da
  • Monoisotopic mass415.178345 Da
  • ChemSpider ID2042525

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzenepentanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αS)- [ACD/Index Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-5-phenyl-L-norvalin [German] [ACD/IUPAC Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-5-phenyl-L-norvaline [ACD/IUPAC Name]
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]-5-phényl-L-norvaline [French] [ACD/IUPAC Name]
(2S)-2-({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)-5-PHENYLPENTANOIC ACID
(2S)-2-{[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO}-5-PHENYLPENTANOIC ACID
(R)-Fmoc-4-amino-5-tert-butoxy-pentanoic acid
(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-5-phenylpentanoic acid
(S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-5-phenyl-pentanoic acid
(S)-2-[(9-Fluorenylmethoxycarbonyl)amino]-5-phenylpentanoic acid
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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: 662.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.4±3.0 kJ/mol
    Flash Point: 354.7±31.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 117.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 55.12
    ACD/KOC (pH 5.5): 164.80
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 1.69
    ACD/KOC (pH 7.4): 5.05
    Polar Surface Area: 76 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 336.4±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-012  (Modified Grain method)
    Subcooled liquid VP: 3.66E-010 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):  0.007286
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0067962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -12.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9394
   Biowin2 (Non-Linear Model)     :   0.8474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2473
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2906
 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):  4.88E-008 Pa (3.66E-010 mm Hg)
  Log Koa (Koawin est  ): 18.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.5 
       Octanol/air (Koa) model:  3.56E+005 
   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 =  40.6564 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.157 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    :  5.868E+005
      Log Koc:  5.768 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.624E+011  hours   (6.765E+009 days)
    Half-Life from Model Lake : 1.771E+012  hours   (7.38E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.000138        6.31         1000       
   Water     4.73            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  39.2            8.1e+003     0          
     Persistence Time: 2.93e+003 hr

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