ChemSpider 2D Image | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(7-methoxy-2-oxo-2H-chromen-4-yl)alanine | C28H23NO7

N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(7-methoxy-2-oxo-2H-chromen-4-yl)alanine

  • Molecular FormulaC28H23NO7
  • Average mass485.485 Da
  • Monoisotopic mass485.147461 Da
  • ChemSpider ID2036939

More details:

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

2H-1-Benzopyran-4-propanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-7-methoxy-2-oxo- [ACD/Index Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(7-methoxy-2-oxo-2H-chromen-4-yl)alanin [German] [ACD/IUPAC Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(7-methoxy-2-oxo-2H-chromen-4-yl)alanine [ACD/IUPAC Name]
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]-3-(7-méthoxy-2-oxo-2H-chromén-4-yl)alanine [French] [ACD/IUPAC Name]
(R,S)-FMoc-2-amino-3-(7-methoxy-4-coumaryl)-propionic acid
(S)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-(7-METHOXY-2-OXO-2H-CHROMEN-4-YL)-PROPIONIC ACID
133083-34-8 [RN]
2-({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)-3-(7-METHOXY-2-OXO-2H-CHROMEN-4-YL)PROPANOIC ACID
2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid
2-{[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO}-3-(7-METHOXY-2-OXOCHROMEN-4-YL)PROPANOIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 753.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 409.2±32.9 °C
Index of Refraction: 1.637
Molar Refractivity: 128.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 14.11
ACD/KOC (pH 5.5): 53.97
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.28
Polar Surface Area: 111 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 357.8±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-016  (Modified Grain method)
    Subcooled liquid VP: 4.37E-013 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):  0.03984
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.205E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -16.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0294
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9640  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0798
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0253
 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):  5.83E-011 Pa (4.37E-013 mm Hg)
  Log Koa (Koawin est  ): 20.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.15E+004 
       Octanol/air (Koa) model:  2.36E+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 =  85.0805 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.509 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  1.107E+005
      Log Koc:  5.044 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.854E+015  hours   (1.189E+014 days)
    Half-Life from Model Lake : 3.114E+016  hours   (1.297E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       1.46e-005       1.21         1000       
   Water     10.6            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.46            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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