ChemSpider 2D Image | 5-(2-Acetyl-1,2,3,4-tetrahydro-1-isoquinolinyl)-3-butyl-6-hydroxy-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone | C19H23N3O3S

5-(2-Acetyl-1,2,3,4-tetrahydro-1-isoquinolinyl)-3-butyl-6-hydroxy-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone

  • Molecular FormulaC19H23N3O3S
  • Average mass373.469 Da
  • Monoisotopic mass373.146027 Da
  • ChemSpider ID21351453

More details:






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

4(1H)-Pyrimidinone, 5-(2-acetyl-1,2,3,4-tetrahydro-1-isoquinolinyl)-3-butyl-2,3-dihydro-6-hydroxy-2-thioxo- [ACD/Index Name]
5-(2-Acetyl-1,2,3,4-tetrahydro-1-isochinolinyl)-3-butyl-6-hydroxy-2-thioxo-2,3-dihydro-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-(2-Acétyl-1,2,3,4-tétrahydro-1-isoquinoléinyl)-3-butyl-6-hydroxy-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
5-(2-Acetyl-1,2,3,4-tetrahydro-1-isoquinolinyl)-3-butyl-6-hydroxy-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone [ACD/IUPAC Name]
5-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-butyl-6-hydroxy-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 563.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 294.8±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 102.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.14
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 277.9±7.0 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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-015  (Modified Grain method)
    Subcooled liquid VP: 3.93E-013 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):  79.88
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.936E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -16.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3119
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6489  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0498  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1517
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1562
 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):  5.24E-011 Pa (3.93E-013 mm Hg)
  Log Koa (Koawin est  ): 18.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73E+004 
       Octanol/air (Koa) model:  3.01E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.9247 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1989
      Log Koc:  3.299 

 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 = 0.875 (BCF = 7.501)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.051E+014  hours   (2.105E+013 days)
    Half-Life from Model Lake :  5.51E+015  hours   (2.296E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       8.19e-005       1.07         1000       
   Water     22.2            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0908          8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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