ChemSpider 2D Image | 5-Bromo-4-chloro-1H-indol-3-yl hexopyranoside | C14H15BrClNO6

5-Bromo-4-chloro-1H-indol-3-yl hexopyranoside

  • Molecular FormulaC14H15BrClNO6
  • Average mass408.629 Da
  • Monoisotopic mass406.977112 Da
  • ChemSpider ID537966

More details:

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

2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
5-Brom-4-chlor-1H-indol-3-ylhexopyranosid [German] [ACD/IUPAC Name]
5-Bromo-4-chloro-1H-indol-3-yl hexopyranoside [ACD/IUPAC Name]
Hexopyranoside de 5-bromo-4-chloro-1H-indol-3-yle [French] [ACD/IUPAC Name]
Hexopyranoside, 5-bromo-4-chloro-1H-indol-3-yl [ACD/Index Name]
107021-38-5 [RN]
108789-36-2 [RN]
125229-64-3 [RN]
129787-67-3 [RN]
2-[(5-bromo-4-chloro-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

B4526_SIGMA [DBID]
MFCD00063780 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 673.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 361.3±31.5 °C
Index of Refraction: 1.732
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.60
ACD/KOC (pH 5.5): 68.96
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.60
ACD/KOC (pH 7.4): 68.95
Polar Surface Area: 115 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 78.9±3.0 dyne/cm
Molar Volume: 217.1±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-016  (Modified Grain method)
    Subcooled liquid VP: 9.45E-014 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):  311.7
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7851e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-020  atm-m3/mole
   Group Method:   2.56E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.710E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -17.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6797
   Biowin2 (Non-Linear Model)     :   0.0393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6469
   Biowin6 (MITI Non-Linear Model):   0.0683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8226
 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):  1.26E-011 Pa (9.45E-014 mm Hg)
  Log Koa (Koawin est  ): 18.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+005 
       Octanol/air (Koa) model:  1.36E+006 
   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 = 153.6011 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 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    :  31.02
      Log Koc:  1.492 

 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 = -0.504 (BCF = 0.3137)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.121E+016  hours   (8.838E+014 days)
    Half-Life from Model Lake : 2.314E+017  hours   (9.641E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.09e-005       1.67         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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