ChemSpider 2D Image | Bluo-Gal | C14H16BrNO6

Bluo-Gal

  • Molecular FormulaC14H16BrNO6
  • Average mass374.184 Da
  • Monoisotopic mass373.016083 Da
  • ChemSpider ID112692
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

5-Brom-1H-indol-3-yl-β-D-galactopyranosid [German] [ACD/IUPAC Name]
5-Bromo-1H-indol-3-yl β-D-galactopyranoside [ACD/IUPAC Name]
5-Bromo-3-indolyl b-D-galactopyranoside
5-Bromo-3-indolyl β-D-galactopyranoside
97753-82-7 [RN]
Bluo-Gal
MFCD00063691 [MDL number]
β-D-Galactopyranoside de 5-bromo-1H-indol-3-yle [French] [ACD/IUPAC Name]
β-D-Galactopyranoside, 5-bromo-1H-indol-3-yl [ACD/Index Name]
(2S,3R,4S,5R,6R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1550140 [DBID]
B2904_SIGMA [DBID]
B4387_SIGMA [DBID]
ZINC04521284 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 646.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 344.9±31.5 °C
Index of Refraction: 1.731
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 48.29
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 48.29
Polar Surface Area: 115 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 78.8±3.0 dyne/cm
Molar Volume: 205.1±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-015  (Modified Grain method)
    Subcooled liquid VP: 4.01E-013 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):  1805
       log Kow used: 0.45 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-020  atm-m3/mole
   Group Method:   3.01E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.756E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -17.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8785
   Biowin2 (Non-Linear Model)     :   0.3335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8093  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7515
   Biowin6 (MITI Non-Linear Model):   0.2176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1294
 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):  5.35E-011 Pa (4.01E-013 mm Hg)
  Log Koa (Koawin est  ): 17.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E+004 
       Octanol/air (Koa) model:  2.25E+005 
   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 = 262.0358 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.390 Min
   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    :  18.38
      Log Koc:  1.264 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.504E+016  hours   (6.267E+014 days)
    Half-Life from Model Lake : 1.641E+017  hours   (6.837E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.06e-006       0.98         1000       
   Water     37.6            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr




                    

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