ChemSpider 2D Image | 5-Isobutyl-8-(pentylsulfanyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline | C22H29N3S2

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

  • Molecular FormulaC22H29N3S2
  • Average mass399.616 Da
  • Monoisotopic mass399.180298 Da
  • ChemSpider ID1296607

More details:

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

5-Isobutyl-8-(pentylsulfanyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isochinolin [German] [ACD/IUPAC Name]
5-Isobutyl-8-(pentylsulfanyl)-1,2,3,4-tétrahydropyrimido[4',5':4,5]thiéno[2,3-c]isoquinoléine [French] [ACD/IUPAC Name]
5-Isobutyl-8-(pentylsulfanyl)-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-(2-methylpropyl)-8-(pentylthio)- [ACD/Index Name]
385385-61-5 [RN]
5-(2-methylpropyl)-8-(pentylsulfanyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline
5-isobutyl-8-(pentylthio)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 550.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 286.9±28.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 119.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.48
    ACD/LogD (pH 5.5): 7.08
    ACD/BCF (pH 5.5): 141466.58
    ACD/KOC (pH 5.5): 169193.81
    ACD/LogD (pH 7.4): 7.08
    ACD/BCF (pH 7.4): 141501.38
    ACD/KOC (pH 7.4): 169235.44
    Polar Surface Area: 92 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 58.9±5.0 dyne/cm
    Molar Volume: 332.6±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) =  7.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-011  (Modified Grain method)
    Subcooled liquid VP: 8.66E-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):  3.655e-005
       log Kow used: 7.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00081477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.783E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.98  (KowWin est)
  Log Kaw used:  -6.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6752
   Biowin2 (Non-Linear Model)     :   0.3254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1757  (months      )
   Biowin4 (Primary Survey Model) :   3.3159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4814
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1580
 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):  1.15E-006 Pa (8.66E-009 mm Hg)
  Log Koa (Koawin est  ): 14.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6 
       Octanol/air (Koa) model:  220 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5661 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.672E+006
      Log Koc:  6.670 

 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 = 3.466 (BCF = 2926)
       log Kow used: 7.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.502E+005  hours   (1.876E+004 days)
    Half-Life from Model Lake : 4.911E+006  hours   (2.046E+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       0.0463          7.22         1000       
   Water     1.34            1.44e+003    1000       
   Soil      33.6            2.88e+003    1000       
   Sediment  65              1.3e+004     0          
     Persistence Time: 5.06e+003 hr

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