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Search term: MF = 'C_{23}H_{21}NOS'
ChemSpider 2D Image | 3,3-Dimethyl-5-(2-thienyl)-3,4,5,6-tetrahydrobenzo[a]phenanthridin-1(2H)-one | C23H21NOS

3,3-Dimethyl-5-(2-thienyl)-3,4,5,6-tetrahydrobenzo[a]phenanthridin-1(2H)-one

  • Molecular FormulaC23H21NOS
  • Average mass359.484 Da
  • Monoisotopic mass359.134369 Da
  • ChemSpider ID2195160

More details:

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

3,3-Dimethyl-5-(2-thienyl)-3,4,5,6-tetrahydrobenzo[a]phenanthridin-1(2H)-on [German] [ACD/IUPAC Name]
3,3-Dimethyl-5-(2-thienyl)-3,4,5,6-tetrahydrobenzo[a]phenanthridin-1(2H)-one [ACD/IUPAC Name]
3,3-Diméthyl-5-(2-thiényl)-3,4,5,6-tétrahydrobenzo[a]phénanthridin-1(2H)-one [French] [ACD/IUPAC Name]
Benzo[a]phenanthridin-1(2H)-one, 3,4,5,6-tetrahydro-3,3-dimethyl-5-(2-thienyl)- [ACD/Index Name]
3,3-dimethyl-5-(thiophen-2-yl)-3,4,5,6-tetrahydrobenzo[a]phenanthridin-1(2H)-one
3,3-Dimethyl-5-thiophen-2-yl-3,4,5,6-tetrahydro-2H-benzo[a]phenanthridin-1-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 568.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.4±30.1 °C
Index of Refraction: 1.694
Molar Refractivity: 108.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6029.03
ACD/KOC (pH 5.5): 17669.87
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6041.56
ACD/KOC (pH 7.4): 17706.60
Polar Surface Area: 57 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 281.3±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.06813
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011324 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 :   3.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.012E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -9.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1656
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0352  (months      )
   Biowin4 (Primary Survey Model) :   3.0450  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2252
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3928
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 15.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.5743 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.218 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.238E+005
      Log Koc:  5.916 

 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 = 3.719 (BCF = 5238)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.395E+008  hours   (1.414E+007 days)
    Half-Life from Model Lake : 3.703E+009  hours   (1.543E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.000777        0.235        1000       
   Water     3.36            1.44e+003    1000       
   Soil      52.2            2.88e+003    1000       
   Sediment  44.5            1.3e+004     0          
     Persistence Time: 4.33e+003 hr

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