ChemSpider 2D Image | 10-Benzyl-10-hydroxy-9(10H)-phenanthrenone | C21H16O2

10-Benzyl-10-hydroxy-9(10H)-phenanthrenone

  • Molecular FormulaC21H16O2
  • Average mass300.350 Da
  • Monoisotopic mass300.115021 Da
  • ChemSpider ID10009196

More details:






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

10-Benzyl-10-hydroxy-9(10H)-phenanthrenon [German] [ACD/IUPAC Name]
10-Benzyl-10-hydroxy-9(10H)-phenanthrenone [ACD/IUPAC Name]
10-Benzyl-10-hydroxy-9(10H)-phénanthrénone [French] [ACD/IUPAC Name]
9(10H)-Phenanthrenone, 10-hydroxy-10-(phenylmethyl)- [ACD/Index Name]
10-BENZYL-10-HYDROXY-9,10-DIHYDROPHENANTHREN-9-ONE
10-BENZYL-10-HYDROXYPHENANTHREN-9-ONE
5025-29-6 [RN]

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

AB-131/42301337 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 515.9±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 218.2±19.7 °C
Index of Refraction: 1.679
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2688.40
ACD/KOC (pH 5.5): 9918.07
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2688.35
ACD/KOC (pH 7.4): 9917.90
Polar Surface Area: 37 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 236.3±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-011  (Modified Grain method)
    Subcooled liquid VP: 2.08E-009 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):  1.168
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.215E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -6.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6102
   Biowin2 (Non-Linear Model)     :   0.2580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2480  (months      )
   Biowin4 (Primary Survey Model) :   3.1751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0551
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0342
 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):  2.77E-007 Pa (2.08E-009 mm Hg)
  Log Koa (Koawin est  ): 10.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  0.013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.51 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7792 E-12 cm3/molecule-sec
      Half-Life =     0.678 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6476
      Log Koc:  3.811 

 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 = 1.543 (BCF = 34.95)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.196E+005  hours   (9151 days)
    Half-Life from Model Lake : 2.396E+006  hours   (9.984E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.187           16.3         1000       
   Water     10.9            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  3.28            1.3e+004     0          
     Persistence Time: 2.13e+003 hr




                    

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