ChemSpider 2D Image | 5-Acenaphthenol (8CI) | C12H10O

5-Acenaphthenol (8CI)

  • Molecular FormulaC12H10O
  • Average mass170.207 Da
  • Monoisotopic mass170.073166 Da
  • ChemSpider ID128680

More details:

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

1,2-Dihydro-5-acenaphthylenol [ACD/IUPAC Name]
1,2-Dihydro-5-acenaphthylenol [German] [ACD/IUPAC Name]
1,2-Dihydro-5-acénaphtylénol [French] [ACD/IUPAC Name]
1,2-Dihydroacenaphthylen-5-ol
5-Acenaphthenol (8CI)
5-Acenaphthylenol, 1,2-dihydro- [ACD/Index Name]
6373-33-7 [RN]
4-06-00-04625 [Beilstein]
5-Acenaphthenol
5-HYDROXYACENAPHTHENE
More...

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

BRN 2521533 [DBID]
ZINC02383319 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 365.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 179.8±13.9 °C
Index of Refraction: 1.736
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 218.92
ACD/KOC (pH 5.5): 1647.33
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 218.40
ACD/KOC (pH 7.4): 1643.42
Polar Surface Area: 20 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 133.3±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-005  (Modified Grain method)
    Subcooled liquid VP: 6.06E-005 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):  65.77
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.877 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.767E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -3.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8252
   Biowin2 (Non-Linear Model)     :   0.8468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9830  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4373
   Biowin6 (MITI Non-Linear Model):   0.3168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3612
 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):  0.00808 Pa (6.06E-005 mm Hg)
  Log Koa (Koawin est  ): 6.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000371 
       Octanol/air (Koa) model:  1.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0132 
       Mackay model           :  0.0288 
       Octanol/air (Koa) model:  0.000118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 337.6971 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.805 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705000 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   Fraction sorbed to airborne particulates (phi): 0.021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.8
      Log Koc:  2.269 

 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 = 1.978 (BCF = 94.99)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      63.43  hours   (2.643 days)
    Half-Life from Model Lake :      801.4  hours   (33.39 days)

 Removal In Wastewater Treatment:
    Total removal:              13.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.36  percent
    Total to Air:                0.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0637          0.587        1000       
   Water     24.1            360          1000       
   Soil      74.8            720          1000       
   Sediment  1.03            3.24e+003    0          
     Persistence Time: 457 hr

Click to predict properties on the Chemicalize site


Advertisement