ChemSpider 2D Image | N-Allyl-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarbothioamide | C15H20N2O2S

N-Allyl-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarbothioamide

  • Molecular FormulaC15H20N2O2S
  • Average mass292.397 Da
  • Monoisotopic mass292.124542 Da
  • ChemSpider ID2241760

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

2(1H)-Isoquinolinecarbothioamide, 3,4-dihydro-6,7-dimethoxy-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-6,7-dimethoxy-3,4-dihydro-2(1H)-isochinolincarbothioamid [German] [ACD/IUPAC Name]
N-Allyl-6,7-diméthoxy-3,4-dihydro-2(1H)-isoquinoléinecarbothioamide [French] [ACD/IUPAC Name]
N-Allyl-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinecarbothioamide [ACD/IUPAC Name]
N-Allyl-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbothioamide
(6,7-dimethoxy(2-1,2,3,4-tetrahydroisoquinolyl))(prop-2-enylamino)methane-1-thione
6,7-dimethoxy-N-(prop-2-en-1-yl)-1,2,3,4-tetrahydroisoquinoline-2-carbothioamide
6,7-dimethoxy-N-(prop-2-en-1-yl)-3,4-dihydroisoquinoline-2(1H)-carbothioamide
6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
728887-25-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3902/0165997 [DBID]
ZINC04387185 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 419.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.4±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 84.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.29
    ACD/KOC (pH 5.5): 455.09
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.29
    ACD/KOC (pH 7.4): 455.10
    Polar Surface Area: 66 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 251.4±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  1084
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -7.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1370
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3077  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3529
   Biowin6 (MITI Non-Linear Model):   0.1676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1695
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 10.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.00586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.4763 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1039
      Log Koc:  3.016 

 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 = 1.199 (BCF = 15.82)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.315E+006  hours   (1.381E+005 days)
    Half-Life from Model Lake : 3.616E+007  hours   (1.507E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.0026          1.01         1000       
   Water     16.7            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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