ChemSpider 2D Image | 7-(Allylsulfanyl)-4-butyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine | C19H21N3S2

7-(Allylsulfanyl)-4-butyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine

  • Molecular FormulaC19H21N3S2
  • Average mass355.520 Da
  • Monoisotopic mass355.117676 Da
  • ChemSpider ID1488811

More details:

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

1H-Cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine, 4-butyl-2,3-dihydro-7-(2-propen-1-ylthio)- [ACD/Index Name]
7-(Allylsulfanyl)-4-butyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
7-(Allylsulfanyl)-4-butyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine [ACD/IUPAC Name]
7-(Allylsulfanyl)-4-butyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
488129-04-0 [RN]
4-butyl-7-(prop-2-en-1-ylsulfanyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
7-(allylthio)-4-butyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine

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

ZINC02330988 [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: 508.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 261.4±30.1 °C
    Index of Refraction: 1.681
    Molar Refractivity: 105.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 5.18
    ACD/BCF (pH 5.5): 5082.09
    ACD/KOC (pH 5.5): 15643.01
    ACD/LogD (pH 7.4): 5.18
    ACD/BCF (pH 7.4): 5084.44
    ACD/KOC (pH 7.4): 15650.24
    Polar Surface Area: 92 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 65.3±5.0 dyne/cm
    Molar Volume: 278.7±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-010  (Modified Grain method)
    Subcooled liquid VP: 4.91E-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):  0.001396
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011368 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]:  1.893E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -7.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6962
   Biowin2 (Non-Linear Model)     :   0.4743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3509
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3564
 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):  6.55E-006 Pa (4.91E-008 mm Hg)
  Log Koa (Koawin est  ): 13.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  20 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3078 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.408 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): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.884E+005
      Log Koc:  5.949 

 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 = 4.262 (BCF = 1.83e+004)
       log Kow used: 6.44 (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:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.0315          3.98         1000       
   Water     2.52            900          1000       
   Soil      37.4            1.8e+003     1000       
   Sediment  60              8.1e+003     0          
     Persistence Time: 3.22e+003 hr

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