ChemSpider 2D Image | (12R)-9,9-Dimethyl-12-(4-methylphenyl)-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-one | C26H25NO

(12R)-9,9-Dimethyl-12-(4-methylphenyl)-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-one

  • Molecular FormulaC26H25NO
  • Average mass367.483 Da
  • Monoisotopic mass367.193604 Da
  • ChemSpider ID1054558

  • 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-(4-methylphenyl)-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-on [German] [ACD/IUPAC Name]
(12R)-9,9-Dimethyl-12-(4-methylphenyl)-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-one [ACD/IUPAC Name]
(12R)-9,9-Diméthyl-12-(4-méthylphényl)-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-(4-methylphenyl)-, (12R)- [ACD/Index Name]

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

ZINC01066588 [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: 531.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 164.0±30.3 °C
Index of Refraction: 1.669
Molar Refractivity: 114.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26220.16
ACD/KOC (pH 5.5): 50626.03
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26234.85
ACD/KOC (pH 7.4): 50654.38
Polar Surface Area: 29 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 306.7±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-011  (Modified Grain method)
    Subcooled liquid VP: 8.48E-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):  0.02228
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013829 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]:  1.437E-009 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)         :   0.2711
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8678  (months      )
   Biowin4 (Primary Survey Model) :   2.8964  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1993
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9745
 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):  1.13E-006 Pa (8.48E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.9465 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.528 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.461E+006
      Log Koc:  6.391 

 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 = 4.113 (BCF = 1.297e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.812E+005  hours   (3.255E+004 days)
    Half-Life from Model Lake : 8.522E+006  hours   (3.551E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.00834         0.757        1000       
   Water     2.35            1.44e+003    1000       
   Soil      34.8            2.88e+003    1000       
   Sediment  62.9            1.3e+004     0          
     Persistence Time: 4.14e+003 hr

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