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Search term: MF = 'C_{23}H_{19}NO_{4}'
ChemSpider 2D Image | MFCD11226785 | C23H19NO4

MFCD11226785

  • Molecular FormulaC23H19NO4
  • Average mass373.401 Da
  • Monoisotopic mass373.131409 Da
  • ChemSpider ID8889725

More details:

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

2-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)benzoesäure [German] [ACD/IUPAC Name]
2-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)benzoic acid [ACD/IUPAC Name]
219640-94-5 [RN]
Acide 2-({[(9H-fluorén-9-ylméthoxy)carbonyl]amino}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]methyl]- [ACD/Index Name]
Fmoc-(2-aminomethyl) benzoic acid
MFCD11226785
[219640-94-5] [RN]
2-(((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)methyl)benzoic acid
2-(Fmoc-aminomethyl)benzoic acid
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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: 617.4±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 327.2±28.2 °C
    Index of Refraction: 1.646
    Molar Refractivity: 104.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 58.53
    ACD/KOC (pH 5.5): 218.98
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 2.54
    ACD/KOC (pH 7.4): 9.51
    Polar Surface Area: 76 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 287.9±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-011  (Modified Grain method)
    Subcooled liquid VP: 1.91E-009 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):  0.04785
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -13.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8808
   Biowin2 (Non-Linear Model)     :   0.8475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3403  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0173
   Biowin6 (MITI Non-Linear Model):   0.0329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1062
 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):  2.55E-007 Pa (1.91E-009 mm Hg)
  Log Koa (Koawin est  ): 18.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.8 
       Octanol/air (Koa) model:  4.67E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2130 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.547E+004
      Log Koc:  4.980 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.059E-005  L/mol-sec
  Kb Half-Life at pH 8:    1066.577  years  
  Kb Half-Life at pH 7: 1.067E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.656E+012  hours   (1.107E+011 days)
    Half-Life from Model Lake : 2.897E+013  hours   (1.207E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       2.11e-006       9.43         1000       
   Water     9.95            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  7.81            8.1e+003     0          
     Persistence Time: 2e+003 hr

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