ChemSpider 2D Image | MFCD00155625 | C26H25NO5

MFCD00155625

  • Molecular FormulaC26H25NO5
  • Average mass431.480 Da
  • Monoisotopic mass431.173279 Da
  • ChemSpider ID2036864
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2,4,5-Trideoxy-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-phenyl-L-threo-pentonic acid [ACD/IUPAC Name]
2,4,5-Tridesoxy-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-phenyl-L-threo-pentonsäure [German] [ACD/IUPAC Name]
Acide 2,4,5-tridésoxy-4-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}-5-phényl-L-thréo-pentonique [French] [ACD/IUPAC Name]
L-threo-Pentonic acid, 2,4,5-trideoxy-4-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-5-phenyl- [ACD/Index Name]
MFCD00155625
(3S,4S)-4-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxy-5-phenylpentanoic acid
(3S,4S)-4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-hydroxy-5-phenylpentanoic acid
(3S,4S)-4-(9-Fluorenylmethyloxycarbonyl)amino-3-hydroxy-5-phenyl-pentanoic acid
(3S,4S)-4-{[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO}-3-HYDROXY-5-PHENYLPENTANOIC ACID
(3S.4S)-4-[(9-Fluorenylmethoxycarbonyl)amino]-3-hydroxy-5-phenylpentanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 715.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 386.3±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 49.55
ACD/KOC (pH 5.5): 218.54
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.96
Polar Surface Area: 96 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 334.3±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-016  (Modified Grain method)
    Subcooled liquid VP: 9.52E-014 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):  0.1192
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -18.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0905
   Biowin2 (Non-Linear Model)     :   0.9312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8017  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2339
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3497
 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):  1.27E-011 Pa (9.52E-014 mm Hg)
  Log Koa (Koawin est  ): 22.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E+005 
       Octanol/air (Koa) model:  5.6E+009 
   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 =  57.6948 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.875E+004
      Log Koc:  4.459 

 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: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.009E+016  hours   (3.754E+015 days)
    Half-Life from Model Lake : 9.828E+017  hours   (4.095E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       1.63e-006       4.45         1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.22            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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