ChemSpider 2D Image | Methyl 5-O-(4-biphenylylcarbonyl)-2,3-dideoxy-3-fluoro-alpha-D-erythro-pentofuranoside | C19H19FO4

Methyl 5-O-(4-biphenylylcarbonyl)-2,3-dideoxy-3-fluoro-α-D-erythro-pentofuranoside

  • Molecular FormulaC19H19FO4
  • Average mass330.350 Da
  • Monoisotopic mass330.126740 Da
  • ChemSpider ID9534362

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

5-O-(4-Biphénylylcarbonyl)-2,3-didésoxy-3-fluoro-α-D-érythro-pentofuranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 5-O-(4-biphenylylcarbonyl)-2,3-dideoxy-3-fluoro-α-D-erythro-pentofuranoside [ACD/IUPAC Name]
Methyl-5-O-(4-biphenylylcarbonyl)-2,3-didesoxy-3-fluor-α-D-erythro-pentofuranosid [German] [ACD/IUPAC Name]
α-D-erythro-Pentofuranoside, methyl 5-O-([1,1'-biphenyl]-4-ylcarbonyl)-2,3-dideoxy-3-fluoro- [ACD/Index Name]
((2R,3S,5S)-3-fluoro-5-methoxytetrahydrofuran-2-yl)methyl [1,1'-biphenyl]-4-carboxylate
[168786-98-9] [RN]
168786-98-9 [RN]
Methyl-2,3-dideoxy-3-fluoro-5-O-(4-phenylbenzoyl)-α-D-erythro-pentofuranoside
MFCD22417165

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

Density: 1.2±0.1 g/cm3
Boiling Point: 459.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 223.1±23.6 °C
Index of Refraction: 1.565
Molar Refractivity: 87.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 165.40
ACD/KOC (pH 5.5): 1347.84
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.40
ACD/KOC (pH 7.4): 1347.84
Polar Surface Area: 45 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 267.8±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-007  (Modified Grain method)
    Subcooled liquid VP: 3.12E-006 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):  6.257
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -7.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1978
   Biowin2 (Non-Linear Model)     :   0.0652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2742
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2025
 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):  0.000416 Pa (3.12E-006 mm Hg)
  Log Koa (Koawin est  ): 11.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  0.0568 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  0.82 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4241 E-12 cm3/molecule-sec
      Half-Life =     0.651 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  978.4
      Log Koc:  2.991 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.836E-002  L/mol-sec
  Kb Half-Life at pH 8:     102.372  days   
  Kb Half-Life at pH 7:       2.803  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.107 (BCF = 128)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.25E+006  hours   (9.374E+004 days)
    Half-Life from Model Lake : 2.454E+007  hours   (1.023E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.00453         15.6         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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