ChemSpider 2D Image | 4H-cyclopenta(def)chrysen-4-ol | C19H12O

4H-cyclopenta(def)chrysen-4-ol

  • Molecular FormulaC19H12O
  • Average mass256.298 Da
  • Monoisotopic mass256.088806 Da
  • ChemSpider ID106354

More details:

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

143924-52-1 [RN]
4H-cyclopenta(def)chrysen-4-ol
4H-Cyclopenta[def]chrysen-4-ol [ACD/Index Name] [ACD/IUPAC Name]
4H-Cyclopenta[def]chrysen-4-ol [German] [ACD/IUPAC Name]
4H-Cyclopenta[def]chrysén-4-ol [French] [ACD/IUPAC Name]
6H-Cyclopenta[def]chrysen-6-ol [ACD/Index Name] [ACD/IUPAC Name]

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

B0QIQ1968X [DBID]
UNII:B0QIQ1968X [DBID]
CCRIS 6511 [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: 539.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 193.8±13.7 °C
Index of Refraction: 1.892
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1841.76
ACD/KOC (pH 5.5): 7565.73
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1841.76
ACD/KOC (pH 7.4): 7565.72
Polar Surface Area: 20 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 72.2±3.0 dyne/cm
Molar Volume: 182.4±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-010  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  0.8284
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.269E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -8.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1270
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9934  (months      )
   Biowin4 (Primary Survey Model) :   2.9052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1832
   Biowin6 (MITI Non-Linear Model):   0.0827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0476
 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):  7.93E-007 Pa (5.95E-009 mm Hg)
  Log Koa (Koawin est  ): 12.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78 
       Octanol/air (Koa) model:  2.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.2336 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.178E+004
      Log Koc:  4.338 

 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 = 2.745 (BCF = 555.7)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.265E+007  hours   (5.271E+005 days)
    Half-Life from Model Lake :  1.38E+008  hours   (5.75E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0241          1.74         1000       
   Water     10              1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  9.22            1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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