ChemSpider 2D Image | Fmoc-7-Ahp-OH | C22H25NO4

Fmoc-7-Ahp-OH

  • Molecular FormulaC22H25NO4
  • Average mass367.438 Da
  • Monoisotopic mass367.178345 Da
  • ChemSpider ID2042526

More details:

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

127582-76-7 [RN]
7-(Fmoc-amino)enanthic acid
7-(Fmoc-amino)heptanoic acid
7-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}heptanoic acid [ACD/IUPAC Name]
7-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}heptansäure [German] [ACD/IUPAC Name]
Acide 7-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}heptanoïque [French] [ACD/IUPAC Name]
Fmoc-7-Ahp-OH
Fmoc-7-amino-heptanoicacid
Heptanoic acid, 7-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]- [ACD/Index Name]
MFCD01861353 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

04072_FLUKA [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 590.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.6±3.0 kJ/mol
    Flash Point: 310.6±25.4 °C
    Index of Refraction: 1.579
    Molar Refractivity: 102.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 242.59
    ACD/KOC (pH 5.5): 1044.95
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 3.88
    ACD/KOC (pH 7.4): 16.72
    Polar Surface Area: 76 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 308.4±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-011  (Modified Grain method)
    Subcooled liquid VP: 8.88E-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):  0.05197
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.082344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.522E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -12.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7795
   Biowin2 (Non-Linear Model)     :   0.5051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8283  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1586
   Biowin6 (MITI Non-Linear Model):   0.0912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3600
 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):  1.18E-006 Pa (8.88E-009 mm Hg)
  Log Koa (Koawin est  ): 17.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53 
       Octanol/air (Koa) model:  7.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5439 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.284E+004
      Log Koc:  4.723 

 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: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+011  hours   (5.816E+009 days)
    Half-Life from Model Lake : 1.523E+012  hours   (6.345E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       7.23e-006       7.65         1000       
   Water     8.23            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  18              8.1e+003     0          
     Persistence Time: 2.23e+003 hr

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