ChemSpider 2D Image | 6-Bromo-2-naphthyl alpha-D-allopyranoside | C16H17BrO6

6-Bromo-2-naphthyl α-D-allopyranoside

  • Molecular FormulaC16H17BrO6
  • Average mass385.207 Da
  • Monoisotopic mass384.020844 Da
  • ChemSpider ID5430192

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

6-Brom-2-naphthyl-α-D-allopyranosid [German] [ACD/IUPAC Name]
6-Bromo-2-naphthyl α-D-allopyranoside [ACD/IUPAC Name]
α-D-Allopyranoside de 6-bromo-2-naphtyle [French] [ACD/IUPAC Name]
α-D-Allopyranoside, 6-bromo-2-naphthalenyl [ACD/Index Name]

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

ZINC04028709 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 608.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 321.9±31.5 °C
Index of Refraction: 1.698
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.09
ACD/KOC (pH 5.5): 155.42
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.09
ACD/KOC (pH 7.4): 155.42
Polar Surface Area: 99 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 226.8±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-015  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  172.8
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.112e+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 :   4.47E-017  atm-m3/mole
   Group Method:   5.60E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.804E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -14.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8733
   Biowin2 (Non-Linear Model)     :   0.2996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7850  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7351
   Biowin6 (MITI Non-Linear Model):   0.2046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9386
 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):  1.33E-010 Pa (1E-012 mm Hg)
  Log Koa (Koawin est  ): 16.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+004 
       Octanol/air (Koa) model:  4.99E+003 
   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 =  90.3741 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 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    :  33.2
      Log Koc:  1.521 

 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 = -0.142 (BCF = 0.7213)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.571E+013  hours   (1.071E+012 days)
    Half-Life from Model Lake : 2.804E+014  hours   (1.169E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00124         2.84         1000       
   Water     28.2            360          1000       
   Soil      71.7            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 658 hr

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