ChemSpider 2D Image | 10-Hydroxy-9-phenanthrenecarbonitrile | C15H9NO

10-Hydroxy-9-phenanthrenecarbonitrile

  • Molecular FormulaC15H9NO
  • Average mass219.238 Da
  • Monoisotopic mass219.068420 Da
  • ChemSpider ID167660

More details:

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

10-Hydroxy-9-phenanthrencarbonitril [German] [ACD/IUPAC Name]
10-Hydroxy-9-phenanthrenecarbonitrile [ACD/IUPAC Name]
10-Hydroxy-9-phénanthrènecarbonitrile [French] [ACD/IUPAC Name]
10-hydroxyphenanthrene-9-carbonitrile
9-Phenanthrenecarbonitrile, 10-hydroxy- [ACD/Index Name]
35061-93-9 [RN]
3972-65-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 469.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 237.9±24.0 °C
Index of Refraction: 1.759
Molar Refractivity: 68.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 662.98
ACD/KOC (pH 5.5): 3562.31
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 97.73
ACD/KOC (pH 7.4): 525.14
Polar Surface Area: 44 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 70.0±5.0 dyne/cm
Molar Volume: 165.3±5.0 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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-008  (Modified Grain method)
    Subcooled liquid VP: 9.59E-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):  2.302
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-011  atm-m3/mole
   Group Method:   2.62E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.451E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -8.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0660
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2615
   Biowin6 (MITI Non-Linear Model):   0.1072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1534
 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):  0.000128 Pa (9.59E-007 mm Hg)
  Log Koa (Koawin est  ): 12.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  1.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.459 
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9196 E-12 cm3/molecule-sec
      Half-Life =     1.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.129E+004
      Log Koc:  4.328 

 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 = 2.351 (BCF = 224.3)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.309E+007  hours   (1.379E+006 days)
    Half-Life from Model Lake :  3.61E+008  hours   (1.504E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.000386        37.1         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.36            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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