ChemSpider 2D Image | 4-Acridinol | C13H9NO

4-Acridinol

  • Molecular FormulaC13H9NO
  • Average mass195.217 Da
  • Monoisotopic mass195.068420 Da
  • ChemSpider ID78895

More details:

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

18123-20-1 [RN]
242-013-6 [EINECS]
4-Acridinol [ACD/Index Name] [ACD/IUPAC Name]
4-Acridinol [German] [ACD/Index Name] [ACD/IUPAC Name]
4-Acridinol [French] [ACD/Index Name] [ACD/IUPAC Name]
4-HYDROXYACRIDINE
acridin-4-ol
[18123-20-1] [RN]
4-Hydroxy-acridin
4-hydroxy-acridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
H9894_SIGMA [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: 416.6±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 205.7±21.2 °C
    Index of Refraction: 1.768
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 89.70
    ACD/KOC (pH 5.5): 844.74
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 63.53
    ACD/KOC (pH 7.4): 598.24
    Polar Surface Area: 33 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 149.3±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-006  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  51.44
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-012  atm-m3/mole
   Group Method:   4.88E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.994E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -9.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7704
   Biowin2 (Non-Linear Model)     :   0.7586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8241  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2613
   Biowin6 (MITI Non-Linear Model):   0.1597
 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):  0.00156 Pa (1.17E-005 mm Hg)
  Log Koa (Koawin est  ): 12.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.065 
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.373E+004
      Log Koc:  4.528 

 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 = 1.486 (BCF = 30.59)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.676E+007  hours   (6.985E+005 days)
    Half-Life from Model Lake : 1.829E+008  hours   (7.62E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.000928        1.28         1000       
   Water     17.3            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.216           3.24e+003    0          
     Persistence Time: 766 hr

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