ChemSpider 2D Image | 2-{5-[4-(Benzylsulfonyl)-1-piperazinyl]-2-nitrophenyl}-1,2,3,4-tetrahydroisoquinoline | C26H28N4O4S


  • Molecular FormulaC26H28N4O4S
  • Average mass492.590 Da
  • Monoisotopic mass492.183136 Da
  • ChemSpider ID2193286

More details:

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

2-{5-[4-(Benzylsulfonyl)-1-piperazinyl]-2-nitrophenyl}-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-{5-[4-(Benzylsulfonyl)-1-pipérazinyl]-2-nitrophényl}-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-{5-[4-(Benzylsulfonyl)-1-piperazinyl]-2-nitrophenyl}-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1,2,3,4-tetrahydro-2-[2-nitro-5-[4-[(phenylmethyl)sulfonyl]-1-piperazinyl]phenyl]- [ACD/Index Name]
433328-91-7 [RN]

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

A3084/0130453 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 733.8±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.1±3.0 kJ/mol
    Flash Point: 397.6±35.7 °C
    Index of Refraction: 1.701
    Molar Refractivity: 135.6±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.07
    ACD/LogD (pH 5.5): 5.04
    ACD/BCF (pH 5.5): 3966.46
    ACD/KOC (pH 5.5): 13099.96
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 3968.39
    ACD/KOC (pH 7.4): 13106.31
    Polar Surface Area: 98 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 73.0±5.0 dyne/cm
    Molar Volume: 350.7±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) =  4.87
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  641.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  278.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.75E-015  (Modified Grain method)
        Subcooled liquid VP: 6.14E-012 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):  0.02274
           log Kow used: 4.87 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.040359 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.02E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.779E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.87  (KowWin est)
      Log Kaw used:  -11.908  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.778
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0198
       Biowin2 (Non-Linear Model)     :   0.0002
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.3786  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.3890  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -1.0804
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.1912
     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):  8.19E-010 Pa (6.14E-012 mm Hg)
      Log Koa (Koawin est  ): 16.778
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.66E+003 
           Octanol/air (Koa) model:  1.47E+004 
       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 = 270.5403 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.466 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    :  3.61E+006
          Log Koc:  6.557 
     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 = 3.047 (BCF = 1114)
           log Kow used: 4.87 (estimated)
     Volatilization from Water:
        Henry LC:  3.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.303E+010  hours   (1.793E+009 days)
        Half-Life from Model Lake : 4.694E+011  hours   (1.956E+010 days)
     Removal In Wastewater Treatment:
        Total removal:              73.16  percent
        Total biodegradation:        0.65  percent
        Total sludge adsorption:    72.52  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       0.0049          0.949        1000       
       Water     4.12            4.32e+003    1000       
       Soil      80.9            8.64e+003    1000       
       Sediment  14.9            3.89e+004    0          
         Persistence Time: 6.47e+003 hr

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