ChemSpider 2D Image | 4-Phenyl-3-[2-(1-pyrrolidinyl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-2(3H)-thione | C22H25N3S2

4-Phenyl-3-[2-(1-pyrrolidinyl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-2(3H)-thione

  • Molecular FormulaC22H25N3S2
  • Average mass395.584 Da
  • Monoisotopic mass395.148987 Da
  • ChemSpider ID2338221

More details:

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

[1]Benzothieno[2,3-d]pyrimidine-2(3H)-thione, 5,6,7,8-tetrahydro-4-phenyl-3-[2-(1-pyrrolidinyl)ethyl]- [ACD/Index Name]
4-Phenyl-3-[2-(1-pyrrolidinyl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2(3H)-thion [German] [ACD/IUPAC Name]
4-Phenyl-3-[2-(1-pyrrolidinyl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-2(3H)-thione [ACD/IUPAC Name]
4-Phényl-3-[2-(1-pyrrolidinyl)éthyl]-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidine-2(3H)-thione [French] [ACD/IUPAC Name]
(1)Benzothieno(2,3-d)pyrimidine-2(3H)-thione, 5,6,7,8-tetrahydro-4-phenyl-3-(2-pyrrolidinyl)ethyl)-
[1]BENZOTHIENO[2,3-D]PYRIMIDINE-2(3H)-THIONE,5,6,7,8-TETRAHYDRO-4-PHENYL-3-[2-(1-PYRROLIDINYL)ETHYL]-
128368-39-8 [RN]

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

BRN 3570823 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 589.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 310.2±32.9 °C
Index of Refraction: 1.731
Molar Refractivity: 117.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 7.90
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 22.43
ACD/KOC (pH 7.4): 87.20
Polar Surface Area: 76 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 293.5±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-009 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):  0.00763
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.959E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -7.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.4155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0380  (months      )
   Biowin4 (Primary Survey Model) :   3.1993  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1252
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9737
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 14.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  80.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 387.5092 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.873 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.669983 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.531E+005
      Log Koc:  5.979 

 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 = 4.377 (BCF = 2.382e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.002E+006  hours   (1.667E+005 days)
    Half-Life from Model Lake : 4.365E+007  hours   (1.819E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.000667        0.0608       1000       
   Water     1.86            1.44e+003    1000       
   Soil      31.8            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.37e+003 hr

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