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Search term: MF = 'C_{22}H_{19}NOS'
ChemSpider 2D Image | 12-(3-Methyl-2-thienyl)-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-one | C22H19NOS

12-(3-Methyl-2-thienyl)-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-one

  • Molecular FormulaC22H19NOS
  • Average mass345.457 Da
  • Monoisotopic mass345.118744 Da
  • ChemSpider ID2242189

More details:

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

12-(3-Methyl-2-thienyl)-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-on [German] [ACD/IUPAC Name]
12-(3-Methyl-2-thienyl)-8,9,10,12-tetrahydrobenzo[a]acridin-11(7H)-one [ACD/IUPAC Name]
12-(3-Méthyl-2-thiényl)-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-12-(3-methyl-2-thienyl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.2±30.1 °C
Index of Refraction: 1.710
Molar Refractivity: 103.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2897.84
ACD/KOC (pH 5.5): 10464.43
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2898.60
ACD/KOC (pH 7.4): 10467.16
Polar Surface Area: 57 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 264.2±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  0.08679
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025143 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.128E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -9.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4655
   Biowin2 (Non-Linear Model)     :   0.0430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1286  (months      )
   Biowin4 (Primary Survey Model) :   3.0817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1989
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4102
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 15.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  408 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.9055 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.851 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): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.731E+005
      Log Koc:  5.758 

 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 = 3.701 (BCF = 5022)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.41E+008  hours   (5.873E+006 days)
    Half-Life from Model Lake : 1.538E+009  hours   (6.407E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.00175         0.7          1000       
   Water     3.38            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  43.2            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

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