ChemSpider 2D Image | 8-(Allylsulfanyl)-5-isopropyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline | C19H21N3S2

8-(Allylsulfanyl)-5-isopropyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline

  • Molecular FormulaC19H21N3S2
  • Average mass355.520 Da
  • Monoisotopic mass355.117676 Da
  • ChemSpider ID1475061

More details:

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

8-(Allylsulfanyl)-5-isopropyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isochinolin [German] [ACD/IUPAC Name]
8-(Allylsulfanyl)-5-isopropyl-1,2,3,4-tétrahydropyrimido[4',5':4,5]thiéno[2,3-c]isoquinoléine [French] [ACD/IUPAC Name]
8-(Allylsulfanyl)-5-isopropyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline [ACD/IUPAC Name]
Pyrimido[4',5':4,5]thieno[2,3-c]isoquinoline, 1,2,3,4-tetrahydro-5-(1-methylethyl)-8-(2-propen-1-ylthio)- [ACD/Index Name]
376372-62-2 [RN]
5-(propan-2-yl)-8-(prop-2-en-1-ylsulfanyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline
8-(allylthio)-5-isopropyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline

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

ZINC02299694 [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: 508.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 261.0±30.1 °C
    Index of Refraction: 1.679
    Molar Refractivity: 105.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.63
    ACD/LogD (pH 5.5): 5.33
    ACD/BCF (pH 5.5): 6609.64
    ACD/KOC (pH 5.5): 18881.30
    ACD/LogD (pH 7.4): 5.33
    ACD/BCF (pH 7.4): 6611.88
    ACD/KOC (pH 7.4): 18887.71
    Polar Surface Area: 92 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 64.0±5.0 dyne/cm
    Molar Volume: 279.4±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-010  (Modified Grain method)
    Subcooled liquid VP: 6.93E-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):  0.001613
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.491E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -7.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5877
   Biowin2 (Non-Linear Model)     :   0.1249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9748  (months      )
   Biowin4 (Primary Survey Model) :   3.1105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3837
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4630
 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):  9.24E-006 Pa (6.93E-008 mm Hg)
  Log Koa (Koawin est  ): 13.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.325 
       Octanol/air (Koa) model:  17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8735 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.382 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.602E+005
      Log Koc:  5.881 

 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 = 4.206 (BCF = 1.606e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.335E+006  hours   (5.562E+004 days)
    Half-Life from Model Lake : 1.456E+007  hours   (6.068E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       0.0179          3.94         1000       
   Water     1.91            1.44e+003    1000       
   Soil      40.6            2.88e+003    1000       
   Sediment  57.5            1.3e+004     0          
     Persistence Time: 4.97e+003 hr

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