ChemSpider 2D Image | 1-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-[(4-methyl-2-pyrimidinyl)sulfanyl]ethanone | C16H17N3OS

1-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-[(4-methyl-2-pyrimidinyl)sulfanyl]ethanone

  • Molecular FormulaC16H17N3OS
  • Average mass299.391 Da
  • Monoisotopic mass299.109222 Da
  • ChemSpider ID698007

More details:

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

1-(3,4-Dihydro-2(1H)-isochinolinyl)-2-[(4-methyl-2-pyrimidinyl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-2(1H)-isoquinoléinyl)-2-[(4-méthyl-2-pyrimidinyl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-[(4-methyl-2-pyrimidinyl)sulfanyl]ethanone [ACD/IUPAC Name]
Ethanone, 1-(3,4-dihydro-2(1H)-isoquinolinyl)-2-[(4-methyl-2-pyrimidinyl)thio]- [ACD/Index Name]
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
1-(3,4-Dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-pyrimidin-2-ylsulfanyl)-ethanone
1-(3,4-dihydroisoquinolin-2(1H)-yl)-2-[(4-methylpyrimidin-2-yl)sulfanyl]ethanone
2-(4-methylpyrimidin-2-ylthio)-1-(2-1,2,3,4-tetrahydroisoquinolyl)ethan-1-one
2-{[(4-methyl-2-pyrimidinyl)sulfanyl]acetyl}-1,2,3,4-tetrahydroisoquinoline
2-{[(4-methyl-2-pyrimidinyl)thio]acetyl}-1,2,3,4-tetrahydroisoquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01921673 [DBID]
ChemDiv3_004997 [DBID]
EU-0082413 [DBID]
ZINC00303146 [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: 510.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.2±30.1 °C
    Index of Refraction: 1.652
    Molar Refractivity: 84.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.61
    ACD/KOC (pH 5.5): 633.53
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.61
    ACD/KOC (pH 7.4): 633.53
    Polar Surface Area: 71 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 65.4±5.0 dyne/cm
    Molar Volume: 232.1±5.0 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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 6.37E-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):  99.1
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  837.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.088E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9245
   Biowin2 (Non-Linear Model)     :   0.9310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0034
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8993
 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):  8.49E-005 Pa (6.37E-007 mm Hg)
  Log Koa (Koawin est  ): 13.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0353 
       Octanol/air (Koa) model:  16.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.561 
       Mackay model           :  0.739 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0621 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.65 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.079E+004
      Log Koc:  4.033 

 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 = 1.190 (BCF = 15.5)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.648E+009  hours   (4.02E+008 days)
    Half-Life from Model Lake : 1.053E+011  hours   (4.386E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       2.41e-006       6.41         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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