ChemSpider 2D Image | 2,7-Bis{4-[(2-hydroxyethyl)(methyl)amino]butoxy}-9H-fluoren-9-one | C27H38N2O5

2,7-Bis{4-[(2-hydroxyethyl)(methyl)amino]butoxy}-9H-fluoren-9-one

  • Molecular FormulaC27H38N2O5
  • Average mass470.601 Da
  • Monoisotopic mass470.278076 Da
  • ChemSpider ID3591354

More details:






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

2,7-Bis{4-[(2-hydroxyethyl)(methyl)amino]butoxy}-9H-fluoren-9-on [German] [ACD/IUPAC Name]
2,7-Bis{4-[(2-hydroxyethyl)(methyl)amino]butoxy}-9H-fluoren-9-one [ACD/IUPAC Name]
2,7-Bis{4-[(2-hydroxyéthyl)(méthyl)amino]butoxy}-9H-fluorén-9-one [French] [ACD/IUPAC Name]
9H-Fluoren-9-one, 2,7-bis[4-[(2-hydroxyethyl)methylamino]butoxy]- [ACD/Index Name]

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

ChemDiv1_019147 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 651.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 347.7±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 133.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.98
Polar Surface Area: 82 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 400.4±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-018  (Modified Grain method)
    Subcooled liquid VP: 4.2E-015 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):  0.8428
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4853 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.819E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -18.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7011
   Biowin2 (Non-Linear Model)     :   0.1370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8308  (months      )
   Biowin4 (Primary Survey Model) :   2.9837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6160
   Biowin6 (MITI Non-Linear Model):   0.2077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5038
 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):  5.6E-013 Pa (4.2E-015 mm Hg)
  Log Koa (Koawin est  ): 22.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E+006 
       Octanol/air (Koa) model:  2.7E+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 = 223.4215 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 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    :  1242
      Log Koc:  3.094 

 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 = 0.528 (BCF = 3.375)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.689E+017  hours   (7.037E+015 days)
    Half-Life from Model Lake : 1.843E+018  hours   (7.677E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       1.46e-005       1.15         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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