ChemSpider 2D Image | 12-[4-(Dimethylamino)phenyl]-9,9-dimethyl-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-one | C27H28N2O

12-[4-(Dimethylamino)phenyl]-9,9-dimethyl-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-one

  • Molecular FormulaC27H28N2O
  • Average mass396.524 Da
  • Monoisotopic mass396.220154 Da
  • ChemSpider ID2034736

More details:

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

12-[4-(Dimethylamino)phenyl]-9,9-dimethyl-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-on [German] [ACD/IUPAC Name]
12-[4-(Dimethylamino)phenyl]-9,9-dimethyl-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-one [ACD/IUPAC Name]
12-[4-(Diméthylamino)phényl]-9,9-diméthyl-8,9,10,12-tétrahydrobenzo[a]acridin-11(7H)-one [French] [ACD/IUPAC Name]
Benz[a]acridin-11(7H)-one, 12-[4-(dimethylamino)phenyl]-8,9,10,12-tetrahydro-9,9-dimethyl- [ACD/Index Name]
12-(4-(dimethylamino)phenyl)-9,9-dimethyl-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-one
12-(4-(dimethylamino)phenyl)-9,9-dimethyl-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-one (en)
12-(4-Dimethylamino-phenyl)-9,9-dimethyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
12-[4-(dimethylamino)phenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
12-[4-(dimethylamino)phenyl]-9,9-dimethyl-7,8,9,10,12-pentahydrobenzo[a]acridin-11-one
128225-09-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00612906 [DBID]
ChemDiv1_019749 [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: 565.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.8±30.1 °C
Index of Refraction: 1.670
Molar Refractivity: 122.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 13449.35
ACD/KOC (pH 5.5): 29192.38
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17315.78
ACD/KOC (pH 7.4): 37584.63
Polar Surface Area: 32 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 329.2±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-011  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  0.03057
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021457 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]:  2.185E-010 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)         :  -0.0027
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6237  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6351  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4112
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8367
 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):  2.95E-007 Pa (2.21E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 466.2146 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.518 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.078E+005
      Log Koc:  5.850 

 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 = 3.828 (BCF = 6733)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.337E+006  hours   (2.224E+005 days)
    Half-Life from Model Lake : 5.822E+007  hours   (2.426E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.0026          0.48         1000       
   Water     1.81            4.32e+003    1000       
   Soil      49.9            8.64e+003    1000       
   Sediment  48.2            3.89e+004    0          
     Persistence Time: 8.54e+003 hr

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