ChemSpider 2D Image | 1-phenyl-1,5,6,7-tetrahydrocyclopenta[e][1,3,4]thiadiazine-3-thiol | C12H12N2S2

1-phenyl-1,5,6,7-tetrahydrocyclopenta[e][1,3,4]thiadiazine-3-thiol

  • Molecular FormulaC12H12N2S2
  • Average mass248.367 Da
  • Monoisotopic mass248.044189 Da
  • ChemSpider ID625387

More details:

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

1-Phenyl-1,5,6,7-tetrahydrocyclopenta[e][1,3,4]thiadiazin-3(2H)-thion [German] [ACD/IUPAC Name]
1-Phenyl-1,5,6,7-tetrahydrocyclopenta[e][1,3,4]thiadiazine-3(2H)-thione [ACD/IUPAC Name]
1-Phényl-1,5,6,7-tétrahydrocyclopenta[e][1,3,4]thiadiazine-3(2H)-thione [French] [ACD/IUPAC Name]
1-phenyl-1,5,6,7-tetrahydrocyclopenta[e][1,3,4]thiadiazine-3-thiol
Cyclopenta[e][1,3,4]thiadiazine-3(2H)-thione, 1,5,6,7-tetrahydro-1-phenyl- [ACD/Index Name]
cyclopenta[e][1,3,4]thiadiazine-3-thiol, 1,5,6,7-tetrahydro-1-phenyl-
1-phenyl-1H,5H,6H,7H-cyclopenta[e][1,3,4]thiadiazine-3-thiol
1-phenyl-2,5,6,7-tetrahydrocyclopenta[e][1,3,4]thiadiazine-3-thione
1-phenyl-5,6,7-trihydrocyclopenta[1,2-e]1,3,4-thiadiazine-3-thiol
1-PHENYL-6,7-DIHYDRO-5H-CYCLOPENTA[E][1,3,4]THIADIAZINE-3-THIOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0017029 [DBID]
TimTec1_001858 [DBID]
ZINC00114747 [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: 390.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 190.1±23.2 °C
    Index of Refraction: 1.752
    Molar Refractivity: 72.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 129.38
    ACD/KOC (pH 5.5): 1129.86
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 111.82
    ACD/KOC (pH 7.4): 976.51
    Polar Surface Area: 73 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 72.7±5.0 dyne/cm
    Molar Volume: 177.7±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-008  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  49.22
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3627e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.464E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -3.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7574
   Biowin2 (Non-Linear Model)     :   0.7826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2994
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2171
 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):  0.000389 Pa (2.92E-006 mm Hg)
  Log Koa (Koawin est  ): 7.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00771 
       Octanol/air (Koa) model:  2.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.218 
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  0.000212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.4914 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.3 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  620.2
      Log Koc:  2.793 

 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 = 1.726 (BCF = 53.23)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      289.9  hours   (12.08 days)
    Half-Life from Model Lake :       3295  hours   (137.3 days)

 Removal In Wastewater Treatment:
    Total removal:               7.35  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.04  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0557          1.2          1000       
   Water     18.8            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.6             8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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