ChemSpider 2D Image | 5-Bromo-4-chloro-1H-indol-3-yl 6-deoxyhexopyranoside | C14H15BrClNO5

5-Bromo-4-chloro-1H-indol-3-yl 6-deoxyhexopyranoside

  • Molecular FormulaC14H15BrClNO5
  • Average mass392.630 Da
  • Monoisotopic mass390.982208 Da
  • ChemSpider ID3715276

More details:

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

5-Brom-4-chlor-1H-indol-3-yl-6-desoxyhexopyranosid [German] [ACD/IUPAC Name]
5-Bromo-4-chloro-1H-indol-3-yl 6-deoxyhexopyranoside [ACD/IUPAC Name]
6-Désoxyhexopyranoside de 5-bromo-4-chloro-1H-indol-3-yle [French] [ACD/IUPAC Name]
Hexopyranoside, 5-bromo-4-chloro-1H-indol-3-yl 6-deoxy- [ACD/Index Name]
125328-84-9 [RN]
17016-46-5 [RN]
171869-92-4 [RN]
2-[(5-BROMO-4-CHLORO-1H-INDOL-3-YL)OXY]-6-METHYLOXANE-3,4,5-TRIOL
5-Bromo-4-chloro-3-indolyl β-D-fucopyranoside
5-Bromo-4-chloro-3-indolyl β-L-fucopyranoside
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B2280_SIGMA [DBID]
B9511_SIGMA [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 611.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 323.4±31.5 °C
Index of Refraction: 1.709
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.78
ACD/KOC (pH 5.5): 262.05
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.78
ACD/KOC (pH 7.4): 262.05
Polar Surface Area: 95 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 67.0±3.0 dyne/cm
Molar Volume: 218.5±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-014  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  178.4
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14970 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-018  atm-m3/mole
   Group Method:   2.23E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.647E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -16.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5286
   Biowin2 (Non-Linear Model)     :   0.0165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4844
   Biowin6 (MITI Non-Linear Model):   0.0275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5843
 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):  3.59E-010 Pa (2.69E-012 mm Hg)
  Log Koa (Koawin est  ): 17.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+003 
       Octanol/air (Koa) model:  1.24E+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 = 146.2596 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.878 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    :  16.05
      Log Koc:  1.206 

 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 = 0.454 (BCF = 2.847)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.583E+014  hours   (3.159E+013 days)
    Half-Life from Model Lake : 8.272E+015  hours   (3.447E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       8.57e-006       1.76         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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