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Search term: MF = 'C_{13}H_{13}NS'
ChemSpider 2D Image | 1-(2-Thienyl)-1,2,3,4-tetrahydroisoquinoline | C13H13NS

1-(2-Thienyl)-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC13H13NS
  • Average mass215.314 Da
  • Monoisotopic mass215.076874 Da
  • ChemSpider ID2072572

More details:

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

1-(2-Thienyl)-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
1-(2-Thiényl)-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
1-(2-Thienyl)-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
1-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline
120086-35-3 [RN]
Isoquinoline, 1,2,3,4-tetrahydro-1-(2-thienyl)- [ACD/Index Name]
[120086-35-3] [RN]
1-thien-2-yl-1,2,3,4-tetrahydroisoquinoline
1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinoline
1-Thiophen-2-yl-1,2,3,4-tetrahydro-isoquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42531577 [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: 345.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 162.8±26.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 64.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.00
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 16.78
    ACD/KOC (pH 7.4): 127.64
    Polar Surface Area: 40 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 186.0±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000178 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):  684
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.69 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.911E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -5.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8535
   Biowin2 (Non-Linear Model)     :   0.8373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1167
   Biowin6 (MITI Non-Linear Model):   0.0596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1366
 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):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 9.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.000332 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.0259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.3149 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.168E+004
      Log Koc:  4.336 

 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 = 1.766 (BCF = 58.28)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.994E+004  hours   (1247 days)
    Half-Life from Model Lake : 3.267E+005  hours   (1.361E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.0659          2.12         1000       
   Water     16.8            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.603           8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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