ChemSpider 2D Image | (12R)-9,9-Dimethyl-12-(3-pyridinyl)-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-one | C24H22N2O

(12R)-9,9-Dimethyl-12-(3-pyridinyl)-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-one

  • Molecular FormulaC24H22N2O
  • Average mass354.444 Da
  • Monoisotopic mass354.173218 Da
  • ChemSpider ID1016464

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(12R)-9,9-Dimethyl-12-(3-pyridinyl)-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-on [German] [ACD/IUPAC Name]
(12R)-9,9-Dimethyl-12-(3-pyridinyl)-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-one [ACD/IUPAC Name]
(12R)-9,9-Diméthyl-12-(3-pyridinyl)-8,9,10,12-tétrahydrobenzo[a]acridin-11(7H)-one [French] [ACD/IUPAC Name]
Benz[a]acridin-11(7H)-one, 8,9,10,12-tetrahydro-9,9-dimethyl-12-(3-pyridinyl)-, (12R)- [ACD/Index Name]

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

ZINC00975453 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 534.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.1±30.1 °C
Index of Refraction: 1.683
Molar Refractivity: 107.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1376.43
ACD/KOC (pH 5.5): 5920.31
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1563.88
ACD/KOC (pH 7.4): 6726.56
Polar Surface Area: 42 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 283.9±5.0 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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-008 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):  5.876
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8163 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.175E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0680
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7573  (months      )
   Biowin4 (Primary Survey Model) :   2.9650  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2355
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9616
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.5628 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.109 Min
   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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.519E+006
      Log Koc:  6.182 

 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 = 3.173 (BCF = 1491)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.348E+008  hours   (5.618E+006 days)
    Half-Life from Model Lake : 1.471E+009  hours   (6.129E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.00276         0.77         1000       
   Water     6.49            1.44e+003    1000       
   Soil      72.3            2.88e+003    1000       
   Sediment  21.2            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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