ChemSpider 2D Image | 6,7-Dimethoxy-N-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2(1H)-isoquinolinecarbothioamide | C19H22N2O4S2

6,7-Dimethoxy-N-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2(1H)-isoquinolinecarbothioamide

  • Molecular FormulaC19H22N2O4S2
  • Average mass406.519 Da
  • Monoisotopic mass406.102112 Da
  • ChemSpider ID1089990

More details:

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

2(1H)-Isoquinolinecarbothioamide, 3,4-dihydro-6,7-dimethoxy-N-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
6,7-Dimethoxy-N-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2(1H)-isochinolincarbothioamid [German] [ACD/IUPAC Name]
6,7-Diméthoxy-N-[(4-méthylphényl)sulfonyl]-3,4-dihydro-2(1H)-isoquinoléinecarbothioamide [French] [ACD/IUPAC Name]
6,7-Dimethoxy-N-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2(1H)-isoquinolinecarbothioamide [ACD/IUPAC Name]
6,7-Dimethoxy-N-[(4-methylphenyl)sulfonyl]-3,4-dihydroisoquinoline-2(1H)-carbothioamide
[(6,7-dimethoxy(2-1,2,3,4-tetrahydroisoquinolyl))thioxomethyl][(4-methylphenyl)sulfonyl]amine
374608-27-2 [RN]
6,7-dimethoxy-N-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
6,7-dimethoxy-N-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

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

ZINC01123493 [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: 563.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.3±32.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 108.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 1.72
    ACD/KOC (pH 5.5): 18.18
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.14
    Polar Surface Area: 108 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 309.2±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-011  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  154.3
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.859E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -9.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1373
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9807  (months      )
   Biowin4 (Primary Survey Model) :   3.4838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0198
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7284
 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):  3.69E-007 Pa (2.77E-009 mm Hg)
  Log Koa (Koawin est  ): 11.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12 
       Octanol/air (Koa) model:  0.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.7144 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.881 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    :  8186
      Log Koc:  3.913 

 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 = 1.343 (BCF = 22)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.372E+007  hours   (3.488E+006 days)
    Half-Life from Model Lake : 9.133E+008  hours   (3.806E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.022           1.76         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.176           1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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