ChemSpider 2D Image | 2,7-Bis[4-(tert-butylamino)butoxy]-9H-fluoren-9-one | C29H42N2O3

2,7-Bis[4-(tert-butylamino)butoxy]-9H-fluoren-9-one

  • Molecular FormulaC29H42N2O3
  • Average mass466.655 Da
  • Monoisotopic mass466.319550 Da
  • ChemSpider ID3060554

More details:

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

2,7-Bis[4-(tert-butylamino)butoxy]-9H-fluoren-9-one
2,7-Bis{4-[(2-methyl-2-propanyl)amino]butoxy}-9H-fluoren-9-on [German] [ACD/IUPAC Name]
2,7-Bis{4-[(2-methyl-2-propanyl)amino]butoxy}-9H-fluoren-9-one [ACD/IUPAC Name]
2,7-Bis{4-[(2-méthyl-2-propanyl)amino]butoxy}-9H-fluorén-9-one [French] [ACD/IUPAC Name]
9H-Fluoren-9-one, 2,7-bis[4-[(1,1-dimethylethyl)amino]butoxy]- [ACD/Index Name]
2,7-bis[4-(tert-butylamino)butoxy]fluoren-9-one
372084-74-7 [RN]
AC1MYNRO
AGN-PC-0L0QOI
AKOS022098574
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 599.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.4±30.1 °C
    Index of Refraction: 1.543
    Molar Refractivity: 139.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 6.01
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 1.51
    ACD/KOC (pH 5.5): 3.19
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 1.54
    ACD/KOC (pH 7.4): 3.26
    Polar Surface Area: 60 Å2
    Polarizability: 55.2±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 441.7±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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-012  (Modified Grain method)
    Subcooled liquid VP: 7.05E-010 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):  0.0004665
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.199E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -12.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7358
   Biowin2 (Non-Linear Model)     :   0.3098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6538  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0861  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4809
   Biowin6 (MITI Non-Linear Model):   0.0490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3558
 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):  9.4E-008 Pa (7.05E-010 mm Hg)
  Log Koa (Koawin est  ): 20.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.9 
       Octanol/air (Koa) model:  3.89E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.2058 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.312E+006
      Log Koc:  6.118 

 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 = 1.959 (BCF = 90.9)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.494E+011  hours   (1.456E+010 days)
    Half-Life from Model Lake : 3.812E+012  hours   (1.588E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       6.74e-006       1.38         1000       
   Water     0.617           4.32e+003    1000       
   Soil      53              8.64e+003    1000       
   Sediment  46.4            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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