ChemSpider 2D Image | 2-(Benzoylamino)-9H-fluoren-1-yl hydrogen sulfate | C20H15NO5S

2-(Benzoylamino)-9H-fluoren-1-yl hydrogen sulfate

  • Molecular FormulaC20H15NO5S
  • Average mass381.402 Da
  • Monoisotopic mass381.067108 Da
  • ChemSpider ID116148

More details:






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

2-(Benzoylamino)-9H-fluoren-1-yl hydrogen sulfate [ACD/IUPAC Name]
2-(Benzoylamino)-9H-fluoren-1-ylhydrogensulfat [German] [ACD/IUPAC Name]
Benzamide, N-[1-(sulfooxy)-9H-fluoren-2-yl]- [ACD/Index Name]
Hydrogénosulfate de 2-(benzoylamino)-9H-fluorén-1-yle [French] [ACD/IUPAC Name]
(2-BENZAMIDO-9H-FLUOREN-1-YL)OXIDANESULFONIC ACID
131657-39-1 [RN]
Benzamide, N-(1-(sulfooxy)-9H-fluoren-2-yl)-
N-1-Sulfooxy-2-benzoylaminofluorene
NS-2-Baf

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.713
Molar Refractivity: 99.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 253.2±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-017  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  872.9
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3636e+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 :   1.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.812E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -14.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9589
   Biowin2 (Non-Linear Model)     :   0.9346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2493  (months      )
   Biowin4 (Primary Survey Model) :   3.4393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2653
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6413
 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):  5.19E-012 Pa (3.89E-014 mm Hg)
  Log Koa (Koawin est  ): 14.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E+005 
       Octanol/air (Koa) model:  231 
   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 = 205.0444 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.355000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.047 Min
   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    :  6.85E+004
      Log Koc:  4.836 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.473E+012  hours   (3.114E+011 days)
    Half-Life from Model Lake : 8.153E+013  hours   (3.397E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0157          0.322        1000       
   Water     50.8            1.44e+003    1000       
   Soil      49.1            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 826 hr




                    

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