ChemSpider 2D Image | 6,7,8,9,9a,10,11,12,13,14-Decahydro-5H-benzimidazo[2,1-e]acridine | C19H24N2

6,7,8,9,9a,10,11,12,13,14-Decahydro-5H-benzimidazo[2,1-e]acridine

  • Molecular FormulaC19H24N2
  • Average mass280.407 Da
  • Monoisotopic mass280.193939 Da
  • ChemSpider ID2938211

More details:






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

5H-Benzimidazo[2,1-e]acridine, 6,7,8,9,9a,10,11,12,13,14-decahydro- [ACD/Index Name]
6,7,8,9,9a,10,11,12,13,14-Decahydro-5H-benzimidazo[2,1-e]acridin [German] [ACD/IUPAC Name]
6,7,8,9,9a,10,11,12,13,14-Decahydro-5H-benzimidazo[2,1-e]acridine [ACD/IUPAC Name]
6,7,8,9,9a,10,11,12,13,14-Décahydro-5H-benzimidazo[2,1-e]acridine [French] [ACD/IUPAC Name]
487005-68-5 [RN]
6,7,8,9,9a,10,11,12,13,14-decahydro-5H-benzo[4,5]imidazo[2,1-e]acridine
C19H24N2

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

Density: 1.2±0.1 g/cm3
Boiling Point: 452.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 191.6±19.7 °C
Index of Refraction: 1.648
Molar Refractivity: 85.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 92.02
ACD/KOC (pH 5.5): 348.86
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1809.99
ACD/KOC (pH 7.4): 6861.83
Polar Surface Area: 15 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 52.4±5.0 dyne/cm
Molar Volume: 235.6±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-007  (Modified Grain method)
    Subcooled liquid VP: 1.27E-005 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):  0.1208
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.503E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -2.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0089
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9776  (months      )
   Biowin4 (Primary Survey Model) :   2.8933  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0741
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2732
 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):  0.00169 Pa (1.27E-005 mm Hg)
  Log Koa (Koawin est  ): 8.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00177 
       Octanol/air (Koa) model:  0.000205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0601 
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.0161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.8500 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.236 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.887E+004
      Log Koc:  4.995 

 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 = 3.917 (BCF = 8253)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.17  hours   (1.465 days)
    Half-Life from Model Lake :      524.1  hours   (21.84 days)

 Removal In Wastewater Treatment:
    Total removal:              92.16  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.36  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00643         0.465        1000       
   Water     2.98            1.44e+003    1000       
   Soil      38.3            2.88e+003    1000       
   Sediment  58.8            1.3e+004     0          
     Persistence Time: 3.62e+003 hr




                    

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