Found 70 results

Search term: MF = 'C_{21}H_{19}NS'
ChemSpider 2D Image | 3-(1-Cyclohexen-1-yl)-4-(phenylsulfanyl)isoquinoline | C21H19NS

3-(1-Cyclohexen-1-yl)-4-(phenylsulfanyl)isoquinoline

  • Molecular FormulaC21H19NS
  • Average mass317.447 Da
  • Monoisotopic mass317.123810 Da
  • ChemSpider ID9579239

More details:

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

3-(1-Cyclohexen-1-yl)-4-(phenylsulfanyl)isochinolin [German] [ACD/IUPAC Name]
3-(1-Cyclohexén-1-yl)-4-(phénylsulfanyl)isoquinoléine [French] [ACD/IUPAC Name]
3-(1-Cyclohexen-1-yl)-4-(phenylsulfanyl)isoquinoline [ACD/IUPAC Name]
Isoquinoline, 3-(1-cyclohexen-1-yl)-4-(phenylthio)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 486.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 247.7±27.3 °C
Index of Refraction: 1.689
Molar Refractivity: 100.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.87
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 31158.91
ACD/KOC (pH 5.5): 55269.80
ACD/LogD (pH 7.4): 6.29
ACD/BCF (pH 7.4): 35297.45
ACD/KOC (pH 7.4): 62610.76
Polar Surface Area: 38 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 262.7±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) =  7.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-009  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  0.007278
       log Kow used: 7.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.874E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.17  (KowWin est)
  Log Kaw used:  -6.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7245
   Biowin2 (Non-Linear Model)     :   0.5744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0650
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4536
 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):  3.93E-005 Pa (2.95E-007 mm Hg)
  Log Koa (Koawin est  ): 13.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  22.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4960 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.936E+006
      Log Koc:  6.693 

 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 = 4.575 (BCF = 3.756e+004)
       log Kow used: 7.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.661E+005  hours   (1.109E+004 days)
    Half-Life from Model Lake : 2.903E+006  hours   (1.21E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00396         0.271        1000       
   Water     2.05            900          1000       
   Soil      29.5            1.8e+003     1000       
   Sediment  68.5            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement