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Search term: MF = 'C_{17}H_{16}N_{2}S_{2}'
ChemSpider 2D Image | 3-[4-(Dimethylamino)phenyl]-4-phenyl-1,3-thiazole-2(3H)-thione | C17H16N2S2

3-[4-(Dimethylamino)phenyl]-4-phenyl-1,3-thiazole-2(3H)-thione

  • Molecular FormulaC17H16N2S2
  • Average mass312.452 Da
  • Monoisotopic mass312.075500 Da
  • ChemSpider ID1254312

More details:

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

2(3H)-Thiazolethione, 3-[4-(dimethylamino)phenyl]-4-phenyl- [ACD/Index Name]
3-[4-(Dimethylamino)phenyl]-4-phenyl-1,3-thiazol-2(3H)-thion [German] [ACD/IUPAC Name]
3-[4-(Dimethylamino)phenyl]-4-phenyl-1,3-thiazole-2(3H)-thione [ACD/IUPAC Name]
3-[4-(Diméthylamino)phényl]-4-phényl-1,3-thiazole-2(3H)-thione [French] [ACD/IUPAC Name]
3-[4-(dimethylamino)phenyl]-4-phenyl-1,3-thiazoline-2-thione
3-[4-(dimethylamino)phenyl]-4-phenyl-2,3-dihydro-1,3-thiazole-2-thione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 489.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 250.0±31.5 °C
Index of Refraction: 1.730
Molar Refractivity: 95.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 705.73
ACD/KOC (pH 5.5): 3795.99
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 713.30
ACD/KOC (pH 7.4): 3836.70
Polar Surface Area: 64 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 238.2±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.89E-007 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):  1.869
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.401E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -4.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6012
   Biowin2 (Non-Linear Model)     :   0.3010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2292  (months      )
   Biowin4 (Primary Survey Model) :   3.3075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2647
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1121
 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):  2.52E-005 Pa (1.89E-007 mm Hg)
  Log Koa (Koawin est  ): 9.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.000379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.0295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.6667 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6003
      Log Koc:  3.778 

 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 = 2.676 (BCF = 474.6)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2725  hours   (113.6 days)
    Half-Life from Model Lake : 2.988E+004  hours   (1245 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0241          0.946        1000       
   Water     12.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  9.03            1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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