ChemSpider 2D Image | 4-(2-Thienyl)-3,4,5,6-tetrahydrobenzo[h]quinazoline-2(1H)-thione | C16H14N2S2

4-(2-Thienyl)-3,4,5,6-tetrahydrobenzo[h]quinazoline-2(1H)-thione

  • Molecular FormulaC16H14N2S2
  • Average mass298.426 Da
  • Monoisotopic mass298.059845 Da
  • ChemSpider ID2094849

More details:

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

4-(2-Thienyl)-3,4,5,6-tetrahydrobenzo[h]chinazolin-2(1H)-thion [German] [ACD/IUPAC Name]
4-(2-Thienyl)-3,4,5,6-tetrahydrobenzo[h]quinazoline-2(1H)-thione [ACD/IUPAC Name]
4-(2-Thiényl)-3,4,5,6-tétrahydrobenzo[h]quinazoline-2(1H)-thione [French] [ACD/IUPAC Name]
Benzo[h]quinazoline-2(1H)-thione, 3,4,5,6-tetrahydro-4-(2-thienyl)- [ACD/Index Name]
(4R)-4-thiophen-2-yl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
4-(thiophen-2-yl)-3,4,5,6-tetrahydrobenzo[h]quinazoline-2(1H)-thione
425646-37-3 [RN]
4-thiophen-2-yl-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
AC1MDTE4
AGN-PC-0JWXMG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-879/15041709 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 484.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.8±31.5 °C
    Index of Refraction: 1.746
    Molar Refractivity: 87.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1236.34
    ACD/KOC (pH 5.5): 5687.89
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1236.30
    ACD/KOC (pH 7.4): 5687.72
    Polar Surface Area: 84 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 70.9±5.0 dyne/cm
    Molar Volume: 214.8±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-010  (Modified Grain method)
    Subcooled liquid VP: 5.26E-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):  50.37
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.786E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8703
   Biowin2 (Non-Linear Model)     :   0.8849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0372
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6085
 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):  7.01E-006 Pa (5.26E-008 mm Hg)
  Log Koa (Koawin est  ): 11.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.428 
       Octanol/air (Koa) model:  0.0564 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.5044 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   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): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.16E+004
      Log Koc:  4.500 

 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 = 2.369 (BCF = 234)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.725E+005  hours   (4.052E+004 days)
    Half-Life from Model Lake : 1.061E+007  hours   (4.421E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00983         0.241        1000       
   Water     16.7            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  3.85            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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