ChemSpider 2D Image | 1-Azepanyl(4-biphenylyl)methanethione | C19H21NS

1-Azepanyl(4-biphenylyl)methanethione

  • Molecular FormulaC19H21NS
  • Average mass295.442 Da
  • Monoisotopic mass295.139465 Da
  • ChemSpider ID5695948

More details:






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

1-Azepanyl(4-biphenylyl)methanethione [ACD/IUPAC Name]
1-Azépanyl(4-biphénylyl)méthanethione [French] [ACD/IUPAC Name]
1-Azepanyl(4-biphenylyl)methanthion [German] [ACD/IUPAC Name]
Methanethione, [1,1'-biphenyl]-4-yl(hexahydro-1H-azepin-1-yl)- [ACD/Index Name]
1-([1,1'-biphenyl]-4-ylcarbothioyl)azepane
676475-62-0 [RN]
azepan-1-yl-(4-phenylphenyl)methanethione
azepan-1-yl(biphenyl-4-yl)methanethione
Azepan-1-yl-biphenyl-4-yl-methanethione

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

ZINC04815987 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 433.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.8±26.8 °C
Index of Refraction: 1.616
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1806.90
ACD/KOC (pH 5.5): 7462.81
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1807.01
ACD/KOC (pH 7.4): 7463.28
Polar Surface Area: 35 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 265.4±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-006 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):  1.066
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.516E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -5.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9451
   Biowin2 (Non-Linear Model)     :   0.9646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5141  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1521
   Biowin6 (MITI Non-Linear Model):   0.0680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0926
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 11.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.0282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.693 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.4713 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.95E+004
      Log Koc:  4.775 

 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 = 3.895 (BCF = 7849)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5059  hours   (210.8 days)
    Half-Life from Model Lake : 5.533E+004  hours   (2305 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.0448          2.56         1000       
   Water     4.17            900          1000       
   Soil      37              1.8e+003     1000       
   Sediment  58.7            8.1e+003     0          
     Persistence Time: 2.47e+003 hr




                    

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