ChemSpider 2D Image | N-[2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide | C19H22N2O3S

N-[2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide

  • Molecular FormulaC19H22N2O3S
  • Average mass358.455 Da
  • Monoisotopic mass358.135101 Da
  • ChemSpider ID507091

More details:

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

Methanesulfonamide, N-[2-(1,2,3,4-tetrahydro-2-isoquinolinyl)-2-oxoethyl]-N-(2-methylphenyl)-
Methanesulfonamide, N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-N-(2-methylphenyl)- [ACD/Index Name]
N-[2-(3,4-Dihydro-2(1H)-isochinolinyl)-2-oxoethyl]-N-(2-methylphenyl)methansulfonamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dihydro-2(1H)-isoquinoléinyl)-2-oxoéthyl]-N-(2-méthylphényl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-[2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide [ACD/IUPAC Name]
2-[(2-methylphenyl)(methylsulfonyl)amino]-1-(2-1,2,3,4-tetrahydroisoquinolyl)ethan-1-one
N-[2-(3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL)-2-OXOETHYL]-N-(2-METHYLPHENYL)METHANESULFONAMIDE
N-[2-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-N-o-tolyl-methanesulfonamide
N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide (non-preferred name)
N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide

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

A2342/0098863 [DBID]
BAS 01208937 [DBID]
BIM-0036064.P001 [DBID]
CBMicro_035957 [DBID]
ZINC00707734 [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: 559.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.1±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 98.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 103.91
ACD/KOC (pH 5.5): 966.34
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 103.91
ACD/KOC (pH 7.4): 966.34
Polar Surface Area: 66 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 278.3±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-010  (Modified Grain method)
    Subcooled liquid VP: 1.89E-008 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):  12.21
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.799E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -9.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8964
   Biowin2 (Non-Linear Model)     :   0.8537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2031  (months      )
   Biowin4 (Primary Survey Model) :   3.3989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1623
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1697
 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):  2.52E-006 Pa (1.89E-008 mm Hg)
  Log Koa (Koawin est  ): 12.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19 
       Octanol/air (Koa) model:  0.512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5235 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.17E+004
      Log Koc:  4.068 

 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 = 1.693 (BCF = 49.34)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.341E+007  hours   (3.059E+006 days)
    Half-Life from Model Lake : 8.008E+008  hours   (3.337E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.00488         4.8          1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.34            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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