ChemSpider 2D Image | 2-(3,4-Dihydro-2(1H)-isoquinolinyl)-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamide | C20H18N4O5S2

2-(3,4-Dihydro-2(1H)-isoquinolinyl)-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamide

  • Molecular FormulaC20H18N4O5S2
  • Average mass458.511 Da
  • Monoisotopic mass458.071869 Da
  • ChemSpider ID1497944

More details:

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

2(1H)-Isoquinolineacetamide, 3,4-dihydro-N-[5-[(4-nitrophenyl)sulfonyl]-2-thiazolyl]- [ACD/Index Name]
2-(3,4-Dihydro-2(1H)-isochinolinyl)-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamid [German] [ACD/IUPAC Name]
2-(3,4-Dihydro-2(1H)-isoquinoléinyl)-N-{5-[(4-nitrophényl)sulfonyl]-1,3-thiazol-2-yl}acétamide [French] [ACD/IUPAC Name]
2-(3,4-Dihydro-2(1H)-isoquinolinyl)-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamide [ACD/IUPAC Name]
2-(3,4-Dihydro-1H-isoquinolin-2-yl)-N-[5-(4-nitro-benzenesulfonyl)-thiazol-2-yl]-acetamide
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
2-(3,4-dihydroisoquinolin-2(1H)-yl)-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamide
727390-34-3 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.673
    Molar Refractivity: 115.7±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 21.10
    ACD/KOC (pH 5.5): 218.66
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 32.02
    ACD/KOC (pH 7.4): 331.79
    Polar Surface Area: 162 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 70.7±3.0 dyne/cm
    Molar Volume: 308.8±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-016  (Modified Grain method)
    Subcooled liquid VP: 6.44E-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):  2.146
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.746E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -19.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2838
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6325  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9267  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7660
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1027
 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):  8.59E-011 Pa (6.44E-013 mm Hg)
  Log Koa (Koawin est  ): 22.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E+004 
       Octanol/air (Koa) model:  1.25E+010 
   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 =  99.1452 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.295 Hrs
   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    :  8.295E+004
      Log Koc:  4.919 

 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 = 1.462 (BCF = 28.96)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.031E+018  hours   (1.68E+017 days)
    Half-Life from Model Lake : 4.398E+019  hours   (1.832E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       2.2e-009        2.59         1000       
   Water     8.35            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  0.148           3.89e+004    0          
     Persistence Time: 5.87e+003 hr

    Click to predict properties on the Chemicalize site


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