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ChemSpider 2D Image | N-Hydroxy-N-glucuronosyl-2-aminofluorene | C19H19NO7

N-Hydroxy-N-glucuronosyl-2-aminofluorene

  • Molecular FormulaC19H19NO7
  • Average mass373.357 Da
  • Monoisotopic mass373.116150 Da
  • ChemSpider ID114286

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

89947-76-2 [RN]
N-9H-Fluoren-2-yl-N-hydroxy-β-D-glucopyranuronosylamin [German] [ACD/IUPAC Name]
N-9H-Fluoren-2-yl-N-hydroxy-β-D-glucopyranuronosylamine [ACD/IUPAC Name]
N-9H-Fluorén-2-yl-N-hydroxy-β-D-glucopyranuronosylamine [French] [ACD/IUPAC Name]
N-Hydroxy-N-glucuronosyl-2-aminofluorene
β-D-Glucopyranuronosylamine, N-9H-fluoren-2-yl-N-hydroxy- [ACD/Index Name]
1-Deoxy-1-(9H-fluoren-2-ylhydroxyamino)-β-D-glucopyranuronic acid
GLUCURONIC ACID 1-DEOXY-1-(2-FLUORENYLHYDROXYAMINO)-
Glucuronic acid, 1-deoxy-1-(2-fluorenylhydroxyamino)-
N-Glucuronide of N-hydroxy-2-aminofluorene
More...

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

S716UYK08Q [DBID]
CCRIS 4308 [DBID]
UNII:S716UYK08Q [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: 721.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 389.9±32.9 °C
Index of Refraction: 1.779
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.96
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 106.8±3.0 dyne/cm
Molar Volume: 224.1±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-020  (Modified Grain method)
    Subcooled liquid VP: 4.49E-017 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):  13.52
       log Kow used: 2.11 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.831E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -20.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8260
   Biowin2 (Non-Linear Model)     :   0.2407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1351  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0047  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3315
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5714
 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):  5.99E-015 Pa (4.49E-017 mm Hg)
  Log Koa (Koawin est  ): 22.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E+008 
       Octanol/air (Koa) model:  4.07E+009 
   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 = 204.8099 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 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: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.954E+018  hours   (2.481E+017 days)
    Half-Life from Model Lake : 6.496E+019  hours   (2.706E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.000152        1.25         1000       
   Water     21.7            360          1000       
   Soil      78.3            720          1000       
   Sediment  0.0867          3.24e+003    0          
     Persistence Time: 721 hr

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