ChemSpider 2D Image | {4-[3-(3,4-Dihydro-2(1H)-isoquinolinyl)-4-nitrophenyl]-1-piperazinyl}(2-thienyl)methanone | C24H24N4O3S


  • Molecular FormulaC24H24N4O3S
  • Average mass448.537 Da
  • Monoisotopic mass448.156921 Da
  • ChemSpider ID2215929

More details:

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

{4-[3-(3,4-Dihydro-2(1H)-isochinolinyl)-4-nitrophenyl]-1-piperazinyl}(2-thienyl)methanon [German] [ACD/IUPAC Name]
{4-[3-(3,4-Dihydro-2(1H)-isoquinoléinyl)-4-nitrophényl]-1-pipérazinyl}(2-thiényl)méthanone [French] [ACD/IUPAC Name]
{4-[3-(3,4-Dihydro-2(1H)-isoquinolinyl)-4-nitrophenyl]-1-piperazinyl}(2-thienyl)methanone [ACD/IUPAC Name]
Methanone, [4-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-4-nitrophenyl]-1-piperazinyl]-2-thienyl- [ACD/Index Name]
4-(4-nitro-3-(2-1,2,3,4-tetrahydroisoquinolyl)phenyl)piperazinyl 2-thienyl ketone

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 708.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.7±3.0 kJ/mol
    Flash Point: 382.4±32.9 °C
    Index of Refraction: 1.672
    Molar Refractivity: 124.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1530.55
    ACD/KOC (pH 5.5): 6625.82
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1531.42
    ACD/KOC (pH 7.4): 6629.60
    Polar Surface Area: 101 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 333.2±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) =  4.10
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  605.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  261.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.33E-013  (Modified Grain method)
        Subcooled liquid VP: 5.22E-011 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):  0.1941
           log Kow used: 4.10 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.046345 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.13E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.044E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.10  (KowWin est)
      Log Kaw used:  -14.060  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.160
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0833
       Biowin2 (Non-Linear Model)     :   0.0009
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.3997  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.6531  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.7835
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.7791
     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):  6.96E-009 Pa (5.22E-011 mm Hg)
      Log Koa (Koawin est  ): 18.160
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  431 
           Octanol/air (Koa) model:  3.55E+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 = 266.3074 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.918 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  3.654E+005
          Log Koc:  5.563 
     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 = 2.460 (BCF = 288.1)
           log Kow used: 4.10 (estimated)
     Volatilization from Water:
        Henry LC:  2.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.821E+012  hours   (2.426E+011 days)
        Half-Life from Model Lake : 6.351E+013  hours   (2.646E+012 days)
     Removal In Wastewater Treatment:
        Total removal:              34.83  percent
        Total biodegradation:        0.36  percent
        Total sludge adsorption:    34.47  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       1.09e-005       0.964        1000       
       Water     3.96            4.32e+003    1000       
       Soil      93.8            8.64e+003    1000       
       Sediment  2.21            3.89e+004    0          
         Persistence Time: 8.19e+003 hr

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