ChemSpider 2D Image | {1-[(3-Chloro-4-methoxyphenyl)sulfonyl]-4-piperidinyl}(3,4-dihydro-2(1H)-isoquinolinyl)methanone | C22H25ClN2O4S

{1-[(3-Chloro-4-methoxyphenyl)sulfonyl]-4-piperidinyl}(3,4-dihydro-2(1H)-isoquinolinyl)methanone

  • Molecular FormulaC22H25ClN2O4S
  • Average mass448.963 Da
  • Monoisotopic mass448.122345 Da
  • ChemSpider ID932491

More details:

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

[1-(3-Chloro-4-methoxy-benzenesulfonyl)-piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)-methanone
{1-[(3-Chlor-4-methoxyphenyl)sulfonyl]-4-piperidinyl}(3,4-dihydro-2(1H)-isochinolinyl)methanon [German] [ACD/IUPAC Name]
{1-[(3-Chloro-4-méthoxyphényl)sulfonyl]-4-pipéridinyl}(3,4-dihydro-2(1H)-isoquinoléinyl)méthanone [French] [ACD/IUPAC Name]
{1-[(3-Chloro-4-methoxyphenyl)sulfonyl]-4-piperidinyl}(3,4-dihydro-2(1H)-isoquinolinyl)methanone [ACD/IUPAC Name]
Methanone, [1-[(3-chloro-4-methoxyphenyl)sulfonyl]-4-piperidinyl](3,4-dihydro-2(1H)-isoquinolinyl)- [ACD/Index Name]
2-({1-[(3-chloro-4-methoxyphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,2,3,4-tetrahydroisoquinoline
cid_1093376

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

BAS 09097348 [DBID]
MLS000124092 [DBID]
SMR000124538 [DBID]
ZINC00814605 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 648.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 345.9±34.3 °C
Index of Refraction: 1.614
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1435.73
ACD/KOC (pH 5.5): 6330.39
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1435.73
ACD/KOC (pH 7.4): 6330.39
Polar Surface Area: 75 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 335.4±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-013  (Modified Grain method)
    Subcooled liquid VP: 2.53E-010 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):  0.7271
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.418E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -12.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7481
   Biowin2 (Non-Linear Model)     :   0.5336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8132  (months      )
   Biowin4 (Primary Survey Model) :   3.2487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2379
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3934
 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):  3.37E-008 Pa (2.53E-010 mm Hg)
  Log Koa (Koawin est  ): 16.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.9 
       Octanol/air (Koa) model:  1.76E+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 =  65.2933 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.966 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    :  2.673E+005
      Log Koc:  5.427 

 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 = 2.292 (BCF = 195.8)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.681E+011  hours   (1.951E+010 days)
    Half-Life from Model Lake : 5.107E+012  hours   (2.128E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       7.35e-005       3.93         1000       
   Water     8.63            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.98            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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