ChemSpider 2D Image | 1-Piperidinyl[2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]methanone | C19H22N2O3S2

1-Piperidinyl[2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]methanone

  • Molecular FormulaC19H22N2O3S2
  • Average mass390.520 Da
  • Monoisotopic mass390.107178 Da
  • ChemSpider ID2210614

More details:

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

(Piperidin-1-yl)[2-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
1-Piperidinyl[2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isochinolinyl]methanon [German] [ACD/IUPAC Name]
1-Pipéridinyl[2-(2-thiénylsulfonyl)-1,2,3,4-tétrahydro-3-isoquinoléinyl]méthanone [French] [ACD/IUPAC Name]
1-Piperidinyl[2-(2-thienylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinyl]methanone [ACD/IUPAC Name]
Methanone, 1-piperidinyl[1,2,3,4-tetrahydro-2-(2-thienylsulfonyl)-3-isoquinolinyl]- [ACD/Index Name]
Piperidin-1-yl[2-(2-thienylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
3-(1-piperidinylcarbonyl)-2-(2-thienylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
3-(piperidine-1-carbonyl)-2-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
piperidin-1-yl-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
piperidin-1-yl[2-(thiophen-2-ylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3278/0139461 [DBID]
AP-906/41641807 [DBID]
MLS000088057 [DBID]
SMR000072271 [DBID]
TimTec1_006316 [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: 609.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.1±34.3 °C
Index of Refraction: 1.638
Molar Refractivity: 103.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 274.78
ACD/KOC (pH 5.5): 1938.32
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 274.78
ACD/KOC (pH 7.4): 1938.33
Polar Surface Area: 94 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 288.9±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  9.99
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.687E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -10.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8265
   Biowin2 (Non-Linear Model)     :   0.6752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2071  (months      )
   Biowin4 (Primary Survey Model) :   3.4212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2658
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0895
 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):  2.97E-007 Pa (2.23E-009 mm Hg)
  Log Koa (Koawin est  ): 13.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.1 
       Octanol/air (Koa) model:  8.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.5723 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.257E+005
      Log Koc:  5.099 

 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 = 1.595 (BCF = 39.33)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.766E+009  hours   (7.36E+007 days)
    Half-Life from Model Lake : 1.927E+010  hours   (8.029E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.00201         3.91         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.26            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

Click to predict properties on the Chemicalize site


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