ChemSpider 2D Image | 2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-oxoethyl diethylcarbamodithioate | C16H22N2OS2

2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-oxoethyl diethylcarbamodithioate

  • Molecular FormulaC16H22N2OS2
  • Average mass322.489 Da
  • Monoisotopic mass322.117340 Da
  • ChemSpider ID2178157

More details:

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

2-(3,4-Dihydro-2(1H)-isochinolinyl)-2-oxoethyl-diethylcarbamodithioat [German] [ACD/IUPAC Name]
2-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-oxoethyl diethylcarbamodithioate [ACD/IUPAC Name]
2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl diethylcarbamodithioate
2-[(diethylcarbamothioyl)sulfanyl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
2-[(diethylcarbamothioyl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
Carbamodithioic acid, N,N-diethyl-, 2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl ester [ACD/Index Name]
Diéthylcarbamodithioate de 2-(3,4-dihydro-2(1H)-isoquinoléinyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] N,N-diethylcarbamodithioate
2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl diethyldithiocarbamate
356082-37-6 [RN]
More...

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

ZINC04141858 [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: 479.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 243.8±31.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 255.35
    ACD/KOC (pH 5.5): 1839.23
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 255.36
    ACD/KOC (pH 7.4): 1839.27
    Polar Surface Area: 81 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 267.3±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-008  (Modified Grain method)
    Subcooled liquid VP: 5.7E-007 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):  50.23
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4731.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -9.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9384
   Biowin2 (Non-Linear Model)     :   0.9374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7130  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0738
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4438
 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):  7.6E-005 Pa (5.7E-007 mm Hg)
  Log Koa (Koawin est  ): 12.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0395 
       Octanol/air (Koa) model:  0.443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.588 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.4621 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4101
      Log Koc:  3.613 

 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 = 1.334 (BCF = 21.58)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.776E+008  hours   (7.4E+006 days)
    Half-Life from Model Lake : 1.937E+009  hours   (8.073E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.000138        2.11         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement