ChemSpider 2D Image | Chloramphenicol 3-glucuronide | C17H20Cl2N2O11

Chloramphenicol 3-glucuronide

  • Molecular FormulaC17H20Cl2N2O11
  • Average mass499.254 Da
  • Monoisotopic mass498.044403 Da
  • ChemSpider ID75759

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R,3R)-2-[(Dichloracetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
(2R,3R)-2-[(Dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
39751-33-2 [RN]
Acetamide, 2,2-dichloro-N-[(1R,2R)-1-[(β-D-glucopyranuronosyloxy)methyl]-2-hydroxy-2-(4-nitrophenyl)ethyl]- [ACD/Index Name]
Acide β-D-glucopyranosiduronique de (2R,3R)-2-[(2,2-dichloroacétyl)amino]-3-hydroxy-3-(4-nitrophényl)propyle [French] [ACD/IUPAC Name]
Chloramphenicol 3-glucuronide
(2R,3R)-2-[(2,2-Dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl-?-D-glucopyranosiduronicacid
[3971-33-3] [RN]
3971-33-3 [RN]
Chloramphenicol 3-O-β-D-Glucuronide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5N9C7NNS4Q [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 897.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 136.7±3.0 kJ/mol
    Flash Point: 496.7±34.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 106.2±0.4 cm3
    #H bond acceptors: 13
    #H bond donors: 6
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: -1.39
    ACD/LogD (pH 5.5): -3.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 212 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 91.0±5.0 dyne/cm
    Molar Volume: 290.7±5.0 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) =  -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  742.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-023  (Modified Grain method)
    Subcooled liquid VP: 9.98E-020 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):  94.02
       log Kow used: -0.95 (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:
       Benzyl Alcohols-acid
       Haloacetamides-acid
       Benzyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.767E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -27.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2051
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5129  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9071  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0301
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2289
 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):  1.33E-017 Pa (9.98E-020 mm Hg)
  Log Koa (Koawin est  ): 26.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+011 
       Octanol/air (Koa) model:  4.68E+013 
   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 = 107.4379 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.195 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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.085E+025  hours   (3.785E+024 days)
    Half-Life from Model Lake : 9.911E+026  hours   (4.129E+025 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       4.84e-009       2.39         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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