Found 5722 results

Search term: MF = 'C_{17}H_{17}NOS'
ChemSpider 2D Image | 4-Biphenylyl(4-morpholinyl)methanethione | C17H17NOS

4-Biphenylyl(4-morpholinyl)methanethione

  • Molecular FormulaC17H17NOS
  • Average mass283.388 Da
  • Monoisotopic mass283.103088 Da
  • ChemSpider ID1637456

More details:

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

4-Biphenylyl(4-morpholinyl)methanethione [ACD/IUPAC Name]
4-Biphénylyl(4-morpholinyl)méthanethione [French] [ACD/IUPAC Name]
4-Biphenylyl(4-morpholinyl)methanthion [German] [ACD/IUPAC Name]
Methanethione, [1,1'-biphenyl]-4-yl-4-morpholinyl- [ACD/Index Name]
4-([1,1'-biphenyl]-4-ylcarbothioyl)morpholine
4-(4-biphenylylcarbonothioyl)morpholine
676146-66-0 [RN]
biphenyl-4-yl(morpholin-4-yl)methanethione
Biphenyl-4-yl-morpholin-4-yl-methanethione
cid_2193280
More...

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

ZINC02836809 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 432.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.3±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 132.54
    ACD/KOC (pH 5.5): 1150.25
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 132.55
    ACD/KOC (pH 7.4): 1150.28
    Polar Surface Area: 45 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 238.7±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  102.1
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.675E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -7.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6035
   Biowin2 (Non-Linear Model)     :   0.5114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5320  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1500
   Biowin6 (MITI Non-Linear Model):   0.0547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1098
 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):  0.000384 Pa (2.88E-006 mm Hg)
  Log Koa (Koawin est  ): 11.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00781 
       Octanol/air (Koa) model:  0.0324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.22 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.722 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.2701 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1756
      Log Koc:  3.244 

 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 = 2.171 (BCF = 148.2)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.916E+005  hours   (4.132E+004 days)
    Half-Life from Model Lake : 1.082E+007  hours   (4.507E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.00864         1.73         1000       
   Water     12              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  1.5             8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement