ChemSpider 2D Image | N-[(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbothioyl]benzamide | C19H20N2O3S

N-[(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbothioyl]benzamide

  • Molecular FormulaC19H20N2O3S
  • Average mass356.439 Da
  • Monoisotopic mass356.119476 Da
  • ChemSpider ID915198

More details:

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

Benzamide, N-[(3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl)thioxomethyl]- [ACD/Index Name]
N-[(6,7-Dimethoxy-3,4-dihydro-2(1H)-isochinolinyl)carbonothioyl]benzamid [German] [ACD/IUPAC Name]
N-[(6,7-Diméthoxy-3,4-dihydro-2(1H)-isoquinoléinyl)carbonothioyl]benzamide [French] [ACD/IUPAC Name]
N-[(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonothioyl]benzamide [ACD/IUPAC Name]
N-[(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbothioyl]benzamide
328022-63-5 [RN]
MFCD01952106
N-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonothioyl)benzamide
N-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbothioyl)benzamide
N-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioyl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04280337 [DBID]
ZINC00780362 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 100.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 41.04
    ACD/KOC (pH 5.5): 496.91
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.97
    ACD/KOC (pH 7.4): 484.03
    Polar Surface Area: 83 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 282.7±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-011  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  4.14
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.331E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -11.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4447
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1340  (months      )
   Biowin4 (Primary Survey Model) :   3.8349  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2621
   Biowin6 (MITI Non-Linear Model):   0.0773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8017
 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):  5.8E-007 Pa (4.35E-009 mm Hg)
  Log Koa (Koawin est  ): 15.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17 
       Octanol/air (Koa) model:  419 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.7676 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1705
      Log Koc:  3.232 

 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 = 2.128 (BCF = 134.2)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+010  hours   (6.864E+008 days)
    Half-Life from Model Lake : 1.797E+011  hours   (7.488E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       9.79e-005       1.69         1000       
   Water     8.93            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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