ChemSpider 2D Image | 4H-Cyclopenta[def]phenanthren-4-ol | C15H10O

4H-Cyclopenta[def]phenanthren-4-ol

  • Molecular FormulaC15H10O
  • Average mass206.239 Da
  • Monoisotopic mass206.073166 Da
  • ChemSpider ID132095

More details:

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

4H-Cyclopenta[def]phenanthren-4-ol [ACD/Index Name] [ACD/IUPAC Name]
4H-Cyclopenta[def]phenanthren-4-ol [German] [ACD/IUPAC Name]
4H-Cyclopenta[def]phénanthrén-4-ol [French] [ACD/IUPAC Name]
4H-Cyclopenta(def)phenanthren-4-ol
64884-42-0 [RN]

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

CCRIS 7298 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 449.8±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 158.6±12.4 °C
Index of Refraction: 1.854
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 304.62
ACD/KOC (pH 5.5): 2086.77
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 304.62
ACD/KOC (pH 7.4): 2086.77
Polar Surface Area: 20 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 148.3±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-008  (Modified Grain method)
    Subcooled liquid VP: 7.38E-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):  15.58
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -7.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8081
   Biowin2 (Non-Linear Model)     :   0.7681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9034  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3157
   Biowin6 (MITI Non-Linear Model):   0.2313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2385
 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):  9.84E-005 Pa (7.38E-007 mm Hg)
  Log Koa (Koawin est  ): 10.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.0158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.524 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  0.558 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6001 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1921
      Log Koc:  3.284 

 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 = 1.839 (BCF = 69.07)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.108E+006  hours   (4.616E+004 days)
    Half-Life from Model Lake : 1.209E+007  hours   (5.036E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0281          6.17         1000       
   Water     16.8            360          1000       
   Soil      82.7            720          1000       
   Sediment  0.499           3.24e+003    0          
     Persistence Time: 756 hr

Click to predict properties on the Chemicalize site


Advertisement