ChemSpider 2D Image | 2-[(Bromoacetyl)amino]-2-deoxy-D-galactose | C8H14BrNO6

2-[(Bromoacetyl)amino]-2-deoxy-D-galactose

  • Molecular FormulaC8H14BrNO6
  • Average mass300.104 Da
  • Monoisotopic mass299.000427 Da
  • ChemSpider ID2314009
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2-[(2-Bromoacétyl)amino]-2-désoxy-D-galactose [French] [ACD/IUPAC Name]
2-[(Bromacetyl)amino]-2-desoxy-D-galactose [German] [ACD/IUPAC Name]
2-[(Bromoacetyl)amino]-2-deoxy-D-galactose [ACD/IUPAC Name]
D-Galactose, 2-[(2-bromoacetyl)amino]-2-deoxy- [ACD/Index Name]
2-Deoxy-2-(bromoacetamido)-D-galactose
68499-60-5 [RN]
Galactose, 2-deoxy-2-(bromoacetamido)-, D-

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

Density: 1.8±0.1 g/cm3
Boiling Point: 701.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.4±6.0 kJ/mol
Flash Point: 378.3±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.61
ACD/LogD (pH 5.5): -1.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.58
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.58
Polar Surface Area: 127 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 78.0±3.0 dyne/cm
Molar Volume: 168.6±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) =  -3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-013  (Modified Grain method)
    Subcooled liquid VP: 3.28E-011 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):  1e+006
       log Kow used: -3.62 (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:
       Aldehydes
       Haloacetamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.62  (KowWin est)
  Log Kaw used:  -16.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6882
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1729  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3700  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9948
   Biowin6 (MITI Non-Linear Model):   0.8040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6695
 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):  4.37E-009 Pa (3.28E-011 mm Hg)
  Log Koa (Koawin est  ): 13.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  686 
       Octanol/air (Koa) model:  4.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.4913 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.403 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    :  10
      Log Koc:  1.000 

 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: -3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.51E+015  hours   (1.462E+014 days)
    Half-Life from Model Lake : 3.829E+016  hours   (1.595E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.54e-007       2.81         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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