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ChemSpider 2D Image | 2-Hydroxy-7-propoxy-9H-fluoren-9-one | C16H14O3

2-Hydroxy-7-propoxy-9H-fluoren-9-one

  • Molecular FormulaC16H14O3
  • Average mass254.281 Da
  • Monoisotopic mass254.094299 Da
  • ChemSpider ID3556866

More details:






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

2-Hydroxy-7-propoxy-9H-fluoren-9-on [German] [ACD/IUPAC Name]
2-Hydroxy-7-propoxy-9H-fluoren-9-one [ACD/IUPAC Name]
2-Hydroxy-7-propoxy-9H-fluorén-9-one [French] [ACD/IUPAC Name]
9H-Fluoren-9-one, 2-hydroxy-7-propoxy- [ACD/Index Name]
531-40-8 [RN]

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

ChemDiv1_028274 [DBID]
MixCom6_000466 [DBID]
ZINC04660949 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 451.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 171.8±17.5 °C
Index of Refraction: 1.635
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 222.14
ACD/KOC (pH 5.5): 1664.52
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 218.16
ACD/KOC (pH 7.4): 1634.76
Polar Surface Area: 47 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 200.3±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-008  (Modified Grain method)
    Subcooled liquid VP: 7.49E-007 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):  1.95
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.513E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -9.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8810
   Biowin2 (Non-Linear Model)     :   0.8911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4814
   Biowin6 (MITI Non-Linear Model):   0.3609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1028
 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):  9.99E-005 Pa (7.49E-007 mm Hg)
  Log Koa (Koawin est  ): 13.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.03 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.52 
       Mackay model           :  0.706 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0949 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.613 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4226
      Log Koc:  3.626 

 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 = 1.643 (BCF = 43.94)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.272E+008  hours   (5.3E+006 days)
    Half-Life from Model Lake : 1.388E+009  hours   (5.782E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.000125        9.48         1000       
   Water     10.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  3.44            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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