ChemSpider 2D Image | 2-(3-Isopropoxypropyl)-7,8-dimethoxy-3-thioxo-2,3,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1(5H)-one | C19H26N2O4S

2-(3-Isopropoxypropyl)-7,8-dimethoxy-3-thioxo-2,3,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1(5H)-one

  • Molecular FormulaC19H26N2O4S
  • Average mass378.486 Da
  • Monoisotopic mass378.161316 Da
  • ChemSpider ID4058606

More details:

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

2-(3-Isopropoxypropyl)-7,8-dimethoxy-3-thioxo-2,3,10,10a-tetrahydroimidazo[1,5-b]isochinolin-1(5H)-on [German] [ACD/IUPAC Name]
2-(3-Isopropoxypropyl)-7,8-diméthoxy-3-thioxo-2,3,10,10a-tétrahydroimidazo[1,5-b]isoquinoléin-1(5H)-one [French] [ACD/IUPAC Name]
2-(3-Isopropoxypropyl)-7,8-dimethoxy-3-thioxo-2,3,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1(5H)-one [ACD/IUPAC Name]
Imidazo[1,5-b]isoquinolin-1(5H)-one, 2,3,10,10a-tetrahydro-7,8-dimethoxy-2-[3-(1-methylethoxy)propyl]-3-thioxo- [ACD/Index Name]
1009600-01-4 [RN]
2-(3-Isopropoxy-propyl)-7,8-dimethoxy-3-thioxo-2,3,10,10a-tetrahydro-5H-imidazo[1,5-b]isoquinolin-1-one
7,8-dimethoxy-2-(3-propan-2-yloxypropyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
7,8-dimethoxy-2-[3-(propan-2-yloxy)propyl]-3-thioxo-2,3,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1(5H)-one
MFCD06754571

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 495.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.6±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 103.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.79
    ACD/KOC (pH 5.5): 441.54
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.79
    ACD/KOC (pH 7.4): 441.54
    Polar Surface Area: 83 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 57.4±5.0 dyne/cm
    Molar Volume: 298.4±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-011  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  15.87
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.128E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -11.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9588
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0546  (months      )
   Biowin4 (Primary Survey Model) :   3.7885  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2480
   Biowin6 (MITI Non-Linear Model):   0.0491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8876
 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-007 Pa (3.93E-009 mm Hg)
  Log Koa (Koawin est  ): 13.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73 
       Octanol/air (Koa) model:  22.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.8593 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.2
      Log Koc:  2.412 

 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 = 1.480 (BCF = 30.22)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.363E+009  hours   (2.651E+008 days)
    Half-Life from Model Lake : 6.942E+010  hours   (2.892E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.000319        1.98         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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