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Search term: MF = 'C_{23}H_{19}NO_{4}'
ChemSpider 2D Image | N-Fmoc-4-(methylamino)benzoic acid | C23H19NO4

N-Fmoc-4-(methylamino)benzoic acid

  • Molecular FormulaC23H19NO4
  • Average mass373.401 Da
  • Monoisotopic mass373.131409 Da
  • ChemSpider ID16498316

More details:

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

4-{[(9H-Fluoren-9-ylmethoxy)carbonyl](methyl)amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[(9H-Fluoren-9-ylmethoxy)carbonyl](methyl)amino}benzoic acid [ACD/IUPAC Name]
Acide 4-{[(9H-fluorén-9-ylméthoxy)carbonyl](méthyl)amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(9H-fluoren-9-ylmethoxy)carbonyl]methylamino]- [ACD/Index Name]
MFCD04972272 [MDL number]
N-Fmoc-4-(methylamino)benzoic acid
[160977-92-4] [RN]
160977-92-4 [RN]
4-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)benzoic acid
4-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)benzoicacid
More...
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H52423
      36/37/38 Alfa Aesar H52423
      H315-H319-H335 Alfa Aesar H52423
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H52423
      Warning Alfa Aesar H52423
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H52423

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

Density: 1.3±0.1 g/cm3
Boiling Point: 586.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 308.6±25.4 °C
Index of Refraction: 1.666
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 436.89
ACD/KOC (pH 5.5): 1254.88
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 10.42
ACD/KOC (pH 7.4): 29.92
Polar Surface Area: 67 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 284.3±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-011  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  0.004735
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00073127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.355E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -11.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.654
      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)    :   0.0734
   Biowin6 (MITI Non-Linear Model):   0.0378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1785
 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):  4.71E-007 Pa (3.53E-009 mm Hg)
  Log Koa (Koawin est  ): 17.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37 
       Octanol/air (Koa) model:  1.11E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3315 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.43E+004
      Log Koc:  4.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.393E-018  L/mol-sec
  Kb Half-Life at pH 8: 9.178E+015  years  
  Kb Half-Life at pH 7: 9.178E+016  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.159E+010  hours   (1.733E+009 days)
    Half-Life from Model Lake : 4.538E+011  hours   (1.891E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       4.71e-005       12           1000       
   Water     4.45            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  40.9            8.1e+003     0          
     Persistence Time: 3.01e+003 hr

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