ChemSpider 2D Image | MFCD03095516 | C27H22N2O4

MFCD03095516

  • Molecular FormulaC27H22N2O4
  • Average mass438.475 Da
  • Monoisotopic mass438.157959 Da
  • ChemSpider ID3586661

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

2-Quinolinepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]- [ACD/Index Name]
3-(2-Chinolinyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]alanin [German] [ACD/IUPAC Name]
401514-70-3 [RN]
Fmoc-3-(2-quinolyl)-DL-alanine
Fmoc-3-(2-quinolyl)-DL-Ala-OH
MFCD03095516
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]-3-(2-quinoléinyl)alanine [French] [ACD/IUPAC Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(2-quinolinyl)alanine [ACD/IUPAC Name]
2-({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)-3-(QUINOLIN-2-YL)PROPANOIC ACID
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-2-ylpropanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

41984_FLUKA [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 685.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.6±3.0 kJ/mol
    Flash Point: 368.4±31.5 °C
    Index of Refraction: 1.675
    Molar Refractivity: 124.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 10.20
    ACD/KOC (pH 5.5): 41.24
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.27
    Polar Surface Area: 89 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 330.8±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.02689
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.222E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -16.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8004
   Biowin2 (Non-Linear Model)     :   0.3986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3984  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4063
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6562
 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):  2E-009 Pa (1.5E-011 mm Hg)
  Log Koa (Koawin est  ): 21.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+003 
       Octanol/air (Koa) model:  7.11E+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 =  61.8094 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.077 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    :  1.915E+006
      Log Koc:  6.282 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.3E+015  hours   (9.584E+013 days)
    Half-Life from Model Lake : 2.509E+016  hours   (1.046E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       3.88e-007       4.15         1000       
   Water     9.02            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  13.3            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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