ChemSpider 2D Image | Pentyl [(5-propyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl)sulfanyl]acetate | C23H29N3O2S2

Pentyl [(5-propyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl)sulfanyl]acetate

  • Molecular FormulaC23H29N3O2S2
  • Average mass443.625 Da
  • Monoisotopic mass443.170105 Da
  • ChemSpider ID1287706

More details:






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

[(5-Propyl-1,2,3,4-tétrahydropyrimido[4',5':4,5]thiéno[2,3-c]isoquinoléin-8-yl)sulfanyl]acétate de pentyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(1,2,3,4-tetrahydro-5-propylpyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl)thio]-, pentyl ester [ACD/Index Name]
Pentyl [(5-propyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl)sulfanyl]acetate [ACD/IUPAC Name]
Pentyl-[(5-propyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isochinolin-8-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
369403-55-4 [RN]
AC1LUR5I
AGN-PC-0K70J2
AKOS005530126
C23H29N3O2S2
MCULE-1977887129
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 589.1±50.0 °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: 310.1±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 44053.02
ACD/KOC (pH 5.5): 73400.79
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 44067.10
ACD/KOC (pH 7.4): 73424.24
Polar Surface Area: 119 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 351.0±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-012  (Modified Grain method)
    Subcooled liquid VP: 6.16E-010 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):  0.0001088
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -9.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8284
   Biowin2 (Non-Linear Model)     :   0.9385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2186  (months      )
   Biowin4 (Primary Survey Model) :   3.4814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1195
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6272
 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):  8.21E-008 Pa (6.16E-010 mm Hg)
  Log Koa (Koawin est  ): 16.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.5 
       Octanol/air (Koa) model:  1.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2971 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.508E+006
      Log Koc:  6.178 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.347E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.956  days   
  Kb Half-Life at pH 7:      59.564  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.668 (BCF = 4.654e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.646E+008  hours   (1.103E+007 days)
    Half-Life from Model Lake : 2.887E+009  hours   (1.203E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.017           8.76         1000       
   Water     1.32            1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  58.4            1.3e+004     0          
     Persistence Time: 5.73e+003 hr




                    

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