ChemSpider 2D Image | MONASCAMINE | C23H27NO4

MONASCAMINE

  • Molecular FormulaC23H27NO4
  • Average mass381.465 Da
  • Monoisotopic mass381.194000 Da
  • ChemSpider ID2036858

More details:

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

126631-93-4 [RN]
3627-51-8 [RN]
8-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)octanoic acid
8-(Fmoc-amino)caprylic acid
8-(Fmoc-amino)octanoic acid
8-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}octanoic acid [ACD/IUPAC Name]
8-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}octansäure [German] [ACD/IUPAC Name]
Acide 8-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}octanoïque [French] [ACD/IUPAC Name]
Fmoc-8-Aoc-OH
MFCD00235890 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WQ3PS53E2U [DBID]
47998_FLUKA [DBID]
UNII:WQ3PS53E2U [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: 597.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 315.3±25.4 °C
    Index of Refraction: 1.573
    Molar Refractivity: 107.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.17
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 492.10
    ACD/KOC (pH 5.5): 1741.75
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 7.89
    ACD/KOC (pH 7.4): 27.91
    Polar Surface Area: 76 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 324.9±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-011  (Modified Grain method)
    Subcooled liquid VP: 4.49E-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):  0.01624
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.427E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -12.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7728
   Biowin2 (Non-Linear Model)     :   0.4555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1663
   Biowin6 (MITI Non-Linear Model):   0.0933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3860
 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):  5.99E-007 Pa (4.49E-009 mm Hg)
  Log Koa (Koawin est  ): 17.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01 
       Octanol/air (Koa) model:  1.66E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9570 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.746E+004
      Log Koc:  4.989 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.069E+011  hours   (4.453E+009 days)
    Half-Life from Model Lake : 1.166E+012  hours   (4.858E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       1.6e-005        7.34         1000       
   Water     5.61            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  33.9            8.1e+003     0          
     Persistence Time: 2.72e+003 hr

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