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Search term: 13161-85-8 (Found by approved synonym)

ChemSpider 2D Image | MFCD00010589 | C13H13NO

MFCD00010589

  • Molecular FormulaC13H13NO
  • Average mass199.248 Da
  • Monoisotopic mass199.099716 Da
  • ChemSpider ID86664

More details:






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

1,2,3,4-Tetrahydro-9-acridanone
1,2,3,4-Tetrahydro-9-acridinol [ACD/IUPAC Name]
1,2,3,4-Tetrahydro-9-acridinol [German] [ACD/IUPAC Name]
1,2,3,4-Tétrahydro-9-acridinol [French] [ACD/IUPAC Name]
1,2,3,4-tetrahydroacridin-9-ol
1,2,3,4-Tetrahydroacridone
1,3,4,10-Tetrahydroacridin-9(2H)-one
13161-85-8 [RN]
9(2H)-acridinone, 1,3,4,10-tetrahydro- [ACD/Index Name]
9-Acridinol, 1,2,3,4-tetrahydro- [ACD/Index Name]
More...

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

246190_ALDRICH [DBID]
MLS000551004 [DBID]
NSC 46875 [DBID]
NSC46875 [DBID]
SMR000145132 [DBID]
ZINC00118162 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 389.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 189.6±27.9 °C
Index of Refraction: 1.675
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 7.17
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 7.18
Polar Surface Area: 33 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 162.0±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000193 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):  142.8
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  277.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.617E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -6.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4258
   Biowin2 (Non-Linear Model)     :   0.1015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6014  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1912
   Biowin6 (MITI Non-Linear Model):   0.1004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6954
 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):  0.0257 Pa (0.000193 mm Hg)
  Log Koa (Koawin est  ): 9.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  0.00094 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00419 
       Mackay model           :  0.00924 
       Octanol/air (Koa) model:  0.0699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1103 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.913 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00672 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.3
      Log Koc:  2.171 

 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 = 0.705 (BCF = 5.072)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.553E+005  hours   (6473 days)
    Half-Life from Model Lake : 1.695E+006  hours   (7.062E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.07  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.0279          1.89         1000       
   Water     15.3            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.293           8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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