ChemSpider 2D Image | 3,4-Dihydro-2(1H)-isoquinolinyl[2-methoxy-4-(methylsulfanyl)phenyl]methanone | C18H19NO2S

3,4-Dihydro-2(1H)-isoquinolinyl[2-methoxy-4-(methylsulfanyl)phenyl]methanone

  • Molecular FormulaC18H19NO2S
  • Average mass313.414 Da
  • Monoisotopic mass313.113647 Da
  • ChemSpider ID583388

More details:

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

3,4-Dihydro-2(1H)-isochinolinyl[2-methoxy-4-(methylsulfanyl)phenyl]methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinoléinyl[2-méthoxy-4-(méthylsulfanyl)phényl]méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinolinyl[2-methoxy-4-(methylsulfanyl)phenyl]methanone [ACD/IUPAC Name]
3,4-Dihydroisoquinolin-2(1H)-yl[2-methoxy-4-(methylsulfanyl)phenyl]methanone
Methanone, (3,4-dihydro-2(1H)-isoquinolinyl)[2-methoxy-4-(methylthio)phenyl]- [ACD/Index Name]
2-methoxy-4-methylthiophenyl 2-1,2,3,4-tetrahydroisoquinolyl ketone
3,4-dihydro-1H-isoquinolin-2-yl-(2-methoxy-4-methylsulfanylphenyl)methanone
349575-19-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD02861274

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

TimTec1_003486 [DBID]
ZINC00030863 [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: 520.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.5±30.1 °C
    Index of Refraction: 1.641
    Molar Refractivity: 90.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 329.69
    ACD/KOC (pH 5.5): 2208.33
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 329.69
    ACD/KOC (pH 7.4): 2208.33
    Polar Surface Area: 55 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 55.4±5.0 dyne/cm
    Molar Volume: 251.9±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-008  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  9.47
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.619E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -10.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9951
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0683
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6301
 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):  7.95E-005 Pa (5.96E-007 mm Hg)
  Log Koa (Koawin est  ): 14.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0378 
       Octanol/air (Koa) model:  29.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.577 
       Mackay model           :  0.751 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.8621 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.714E+004
      Log Koc:  4.234 

 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 = 2.036 (BCF = 108.6)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.434E+009  hours   (5.973E+007 days)
    Half-Life from Model Lake : 1.564E+010  hours   (6.517E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       1.5e-005        1.62         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.94            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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