ChemSpider 2D Image | 3,4-Dihydrodibenzo[a,j]acridine | C21H15N

3,4-Dihydrodibenzo[a,j]acridine

  • Molecular FormulaC21H15N
  • Average mass281.350 Da
  • Monoisotopic mass281.120453 Da
  • ChemSpider ID135734

More details:

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

3,4-Dihydrodibenzo[a,j]acridin [German] [ACD/IUPAC Name]
3,4-Dihydrodibenzo[a,j]acridine [ACD/IUPAC Name]
3,4-Dihydrodibenzo[a,j]acridine [French] [ACD/IUPAC Name]
Dibenz[a,j]acridine, 3,4-dihydro- [ACD/Index Name]
106589-49-5 [RN]
3,4-Dihydrodibenz(a,j)acridine
3,4-DIHYDRODIBENZ[A,J]ACRIDINE
Dibenz(a,j)acridine, 3,4-dihydro-
Dibenz[a,j]acridine,3,4-dihydro-

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

CCRIS 3311 [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: 516.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 231.2±14.1 °C
Index of Refraction: 1.778
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 9264.50
ACD/KOC (pH 5.5): 21794.00
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13026.22
ACD/KOC (pH 7.4): 30643.18
Polar Surface Area: 13 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 225.1±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-009  (Modified Grain method)
    Subcooled liquid VP: 2.94E-007 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):  0.005683
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-009  atm-m3/mole
   Group Method:   2.28E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.856E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -6.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0110
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7032  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6710  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0745
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4116
 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):  3.92E-005 Pa (2.94E-007 mm Hg)
  Log Koa (Koawin est  ): 13.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0765 
       Octanol/air (Koa) model:  4.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.5002 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.228 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.797 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.622E+006
      Log Koc:  6.419 

 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 = 4.108 (BCF = 1.282e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.307E+005  hours   (1.795E+004 days)
    Half-Life from Model Lake : 4.699E+006  hours   (1.958E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.00355         1.11         1000       
   Water     1.16            4.32e+003    1000       
   Soil      49              8.64e+003    1000       
   Sediment  49.8            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

Click to predict properties on the Chemicalize site


Advertisement