ChemSpider 2D Image | 2,2',2'',2'''-{(2S,3R,4R,5R,6S)-6-[(2-Bromoacetoxy)methyl]tetrahydro-2H-pyran-2,3,4,5-tetrayl}tetraacetic acid | C16H21BrO11

2,2',2'',2'''-{(2S,3R,4R,5R,6S)-6-[(2-Bromoacetoxy)methyl]tetrahydro-2H-pyran-2,3,4,5-tetrayl}tetraacetic acid

  • Molecular FormulaC16H21BrO11
  • Average mass469.235 Da
  • Monoisotopic mass468.026703 Da
  • ChemSpider ID112721

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2,2',2'',2'''-{(2S,3R,4R,5R,6S)-6-[(2-Bromacetoxy)methyl]tetrahydro-2H-pyran-2,3,4,5-tetrayl}tetraessigsäure [German] [ACD/IUPAC Name]
2,2',2'',2'''-{(2S,3R,4R,5R,6S)-6-[(2-Bromoacetoxy)methyl]tetrahydro-2H-pyran-2,3,4,5-tetrayl}tetraacetic acid [ACD/IUPAC Name]
2H-Pyran-2,3,4,5-tetraacetic acid, 6-[[(2-bromoacetyl)oxy]methyl]tetrahydro-, (2S,3R,4R,5R,6S)- [ACD/Index Name]
Acide 2,2',2'',2'''-{(2S,3R,4R,5R,6S)-6-[(2-bromoacétoxy)méthyl]tétrahydro-2H-pyrane-2,3,4,5-tétrayl}tetraacétique [French] [ACD/IUPAC Name]
98416-49-0 [RN]
Tetra-Ac-bracgal

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

Density: 1.6±0.1 g/cm3
Boiling Point: 771.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 122.1±6.0 kJ/mol
Flash Point: 420.2±25.9 °C
Index of Refraction: 1.530
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: -0.85
ACD/LogD (pH 5.5): -4.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 185 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 297.0±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-015  (Modified Grain method)
    Subcooled liquid VP: 5.97E-012 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):  3898
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  498.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-028  atm-m3/mole
   Group Method:   4.06E-031  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -25.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5956
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7811  (days        )
   Biowin4 (Primary Survey Model) :   4.9676  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8415
   Biowin6 (MITI Non-Linear Model):   0.0590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.2100
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.96E-010 Pa (5.97E-012 mm Hg)
  Log Koa (Koawin est  ): 25.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77E+003 
       Octanol/air (Koa) model:  1.05E+013 
   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 =  53.3939 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.404 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    :  1716
      Log Koc:  3.235 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.288E+001  L/mol-sec
  Kb Half-Life at pH 8:       8.414  hours  
  Kb Half-Life at pH 7:       3.506  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.277E+024  hours   (1.365E+023 days)
    Half-Life from Model Lake : 3.575E+025  hours   (1.49E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.27e-014       4.81         1000       
   Water     26.7            55.9         1000       
   Soil      73.3            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr

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