ChemSpider 2D Image | 3-[(E)-(4-Fluorobenzylidene)amino]-4-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2(1H)-thione | C23H20FN3S2

3-[(E)-(4-Fluorobenzylidene)amino]-4-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2(1H)-thione

  • Molecular FormulaC23H20FN3S2
  • Average mass421.553 Da
  • Monoisotopic mass421.108276 Da
  • ChemSpider ID7863271

  • Double-bond stereo - Double-bond stereo

More details:

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

[1]Benzothieno[2,3-d]pyrimidine-2(1H)-thione, 3-[[(1E)-(4-fluorophenyl)methylene]amino]-3,4,5,6,7,8-hexahydro-4-phenyl- [ACD/Index Name]
3-[(E)-(4-Fluorbenzyliden)amino]-4-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2(1H)-thion [German] [ACD/IUPAC Name]
3-[(E)-(4-Fluorobenzylidene)amino]-4-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2(1H)-thione [ACD/IUPAC Name]
3-[(E)-(4-Fluorobenzylidène)amino]-4-phényl-3,4,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidine-2(1H)-thione [French] [ACD/IUPAC Name]
(1)Benzothieno(2,3-d)pyrimidine-2(1H)-thione, 3,4,5,6,7,8-hexahydro-3-(((4-fluorophenyl)methylene)amino)-4-phenyl-
135718-63-7 [RN]

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

BRN 4336569 [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: 535.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.4±32.9 °C
Index of Refraction: 1.719
Molar Refractivity: 120.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29509.81
ACD/KOC (pH 5.5): 55104.38
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29505.05
ACD/KOC (pH 7.4): 55095.49
Polar Surface Area: 88 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 306.4±7.0 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) =  8.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-013  (Modified Grain method)
    Subcooled liquid VP: 2.12E-010 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):  0.0003189
       log Kow used: 8.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6357e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.02  (KowWin est)
  Log Kaw used:  -7.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1844
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6788  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4155
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7899
 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):  2.83E-008 Pa (2.12E-010 mm Hg)
  Log Koa (Koawin est  ): 15.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  857 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.1057 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.494E+006
      Log Koc:  6.174 

 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 = 3.414 (BCF = 2594)
       log Kow used: 8.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+006  hours   (6.833E+004 days)
    Half-Life from Model Lake : 1.789E+007  hours   (7.454E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00477         1.14         1000       
   Water     0.75            4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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