(2S)-{[(2S,3S,4S)-2-Amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]acetic acid (non-preferred name)

Molecular FormulaC₁₆H₂₂FN₅O₁₂
Average mass495.371 Da
Monoisotopic mass495.124908 Da
ChemSpider ID2341912

- 7 of 8 defined stereocentres

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

(2S)-{[(2S,3S,4S)-2-Amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}[(2R,3S,4R,5R)-5-(5-fluor-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]essigsäure (non-preferred n ame) [German] [ACD/IUPAC Name]

(2S)-{[(2S,3S,4S)-2-Amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]acetic acid (non-preferred name) [ACD/IUPAC Name]

Acide (2S)-{[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytétrahydro-2-furanyl]acétique (non-prefer red name) [French] [ACD/IUPAC Name]

50355-67-4 [RN]

5-Fluoropolyoxin L

β-D-Allofuranuronic acid, 5-((2-amino-5-O-(aminocarbonyl)-2-deoxy-L-xylonoyl)amino)-1,5-dideoxy-1-(5-fluoro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-

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

NSC 174504 [DBID]

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.8±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.679
Molar Refractivity:	101.8±0.4 cm³
#H bond acceptors:	17
#H bond donors:	11
#Freely Rotating Bonds:	10
#Rule of 5 Violations:	2

ACD/LogP:	-2.13
ACD/LogD (pH 5.5):	-5.64
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-6.73
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	284 Å²
Polarizability:	40.4±0.5 10^-24cm³
Surface Tension:	114.6±5.0 dyne/cm
Molar Volume:	269.7±5.0 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) =  -6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  933.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-030  (Modified Grain method)
    Subcooled liquid VP: 1.43E-026 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):  1e+006
       log Kow used: -6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-039  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.825E-036 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.42  (KowWin est)
  Log Kaw used:  -36.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3155
   Biowin2 (Non-Linear Model)     :   0.9220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0238  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4690  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1021
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3529
 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):  1.91E-024 Pa (1.43E-026 mm Hg)
  Log Koa (Koawin est  ): 30.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+018 
       Octanol/air (Koa) model:  9.06E+017 
   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 = 171.2539 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.749 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070000 E-17 cm3/molecule-sec
      Half-Life =    16.371 Days (at 7E11 mol/cm3)
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -6.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-039 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.171E+035  hours   (2.155E+034 days)
    Half-Life from Model Lake : 5.641E+036  hours   (2.35E+035 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.17e-011       1.49         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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(2S)-{[(2S,3S,4S)-2-Amino-5-(carbamoyloxy)-3,4-dihydroxypentanoyl]amino}[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]acetic acid (non-preferred name)

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