ChemSpider 2D Image | N-Allyl-5-butyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine | C20H24N4S

N-Allyl-5-butyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine

  • Molecular FormulaC20H24N4S
  • Average mass352.496 Da
  • Monoisotopic mass352.172180 Da
  • ChemSpider ID1472411

More details:

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

N-Allyl-5-butyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isochinolin-8-amin [German] [ACD/IUPAC Name]
N-Allyl-5-butyl-1,2,3,4-tétrahydropyrimido[4',5':4,5]thiéno[2,3-c]isoquinoléin-8-amine [French] [ACD/IUPAC Name]
N-Allyl-5-butyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine [ACD/IUPAC Name]
Pyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine, 5-butyl-1,2,3,4-tetrahydro-N-2-propen-1-yl- [ACD/Index Name]
374921-40-1 [RN]
5-butyl-N-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine

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

ChemDiv3_006796 [DBID]
ZINC02294302 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 538.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.2±28.7 °C
    Index of Refraction: 1.683
    Molar Refractivity: 108.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 5.25
    ACD/BCF (pH 5.5): 5318.49
    ACD/KOC (pH 5.5): 14732.67
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7332.21
    ACD/KOC (pH 7.4): 20310.84
    Polar Surface Area: 79 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 287.0±3.0 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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-010  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  0.009144
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.648E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -10.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4638
   Biowin2 (Non-Linear Model)     :   0.1227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1449  (months      )
   Biowin4 (Primary Survey Model) :   3.2755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4799
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0414
 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):  6.15E-006 Pa (4.61E-008 mm Hg)
  Log Koa (Koawin est  ): 16.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  2.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.5426 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.192 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): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.057E+005
      Log Koc:  5.313 

 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 = 3.543 (BCF = 3491)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.464E+009  hours   (6.099E+007 days)
    Half-Life from Model Lake : 1.597E+010  hours   (6.653E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       6.51e-005       3.68         1000       
   Water     4.01            1.44e+003    1000       
   Soil      61              2.88e+003    1000       
   Sediment  35              1.3e+004     0          
     Persistence Time: 4.31e+003 hr

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