ChemSpider 2D Image | N-[5-(Diethylsulfamoyl)-2-methylphenyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarbothioamide | C23H31N3O4S2

N-[5-(Diethylsulfamoyl)-2-methylphenyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarbothioamide

  • Molecular FormulaC23H31N3O4S2
  • Average mass477.640 Da
  • Monoisotopic mass477.175598 Da
  • ChemSpider ID3258419

More details:

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

2(1H)-Isoquinolinecarbothioamide, N-[5-[(diethylamino)sulfonyl]-2-methylphenyl]-3,4-dihydro-6,7-dimethoxy- [ACD/Index Name]
N-[5-(Diethylsulfamoyl)-2-methylphenyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolincarbothioamid [German] [ACD/IUPAC Name]
N-[5-(Diéthylsulfamoyl)-2-méthylphényl]-6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinecarbothioamide [French] [ACD/IUPAC Name]
N-[5-(Diethylsulfamoyl)-2-methylphenyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarbothioamide [ACD/IUPAC Name]
748024-45-5 [RN]
N-[5-(diethylsulfamoyl)-2-methylphenyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
N-[5-(diethylsulfamoyl)-2-methylphenyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbothioamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 607.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 320.9±34.3 °C
    Index of Refraction: 1.613
    Molar Refractivity: 131.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 355.55
    ACD/KOC (pH 5.5): 2330.99
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 355.54
    ACD/KOC (pH 7.4): 2330.94
    Polar Surface Area: 112 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 376.6±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-013  (Modified Grain method)
    Subcooled liquid VP: 8.94E-011 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):  3.886
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00090601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.140E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -11.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1035
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8235  (months      )
   Biowin4 (Primary Survey Model) :   3.3812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1004
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7401
 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):  1.19E-008 Pa (8.94E-011 mm Hg)
  Log Koa (Koawin est  ): 15.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  252 
       Octanol/air (Koa) model:  1.42E+003 
   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 = 173.5130 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.740 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    :  1.471E+004
      Log Koc:  4.168 

 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 = 2.380 (BCF = 240.1)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.018E+010  hours   (1.257E+009 days)
    Half-Life from Model Lake : 3.292E+011  hours   (1.372E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.00317         1.48         1000       
   Water     8.87            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  2.66            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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