ChemSpider 2D Image | MFCD04971935 | C15H15NO2S

MFCD04971935

  • Molecular FormulaC15H15NO2S
  • Average mass273.350 Da
  • Monoisotopic mass273.082336 Da
  • ChemSpider ID2051575

More details:

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

(1-(2-thienyl)-3,4-dihydro-2(1H)-isoquinolinyl)acetic acid
(1-thien-2-yl-3,4-dihydroisoquinolin-2(1H)-yl)acetic acid
[1-(2-Thienyl)-3,4-dihydro-2(1H)-isochinolinyl]essigsäure [German] [ACD/IUPAC Name]
[1-(2-Thienyl)-3,4-dihydro-2(1H)-isoquinolinyl]acetic acid [ACD/IUPAC Name]
[1-(2-Thienyl)-3,4-dihydroisoquinolin-2(1H)-yl]acetic acid
2(1H)-Isoquinolineacetic acid, 3,4-dihydro-1-(2-thienyl)- [ACD/Index Name]
Acide [1-(2-thiényl)-3,4-dihydro-2(1H)-isoquinoléinyl]acétique [French] [ACD/IUPAC Name]
MFCD04971935
[1-(thiophen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
2-(1-(thiophen-2-yl)-3,4-dihydroisoquinolin-2(1h)-yl)acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 437.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 218.5±28.7 °C
    Index of Refraction: 1.629
    Molar Refractivity: 75.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.17
    ACD/LogD (pH 7.4): 0.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.48
    Polar Surface Area: 69 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 213.2±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-008 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):  41.98
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.799E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -9.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5395
   Biowin2 (Non-Linear Model)     :   0.1329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0565
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9027
 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):  4E-006 Pa (3E-008 mm Hg)
  Log Koa (Koawin est  ): 10.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  0.00281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.3495 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2631
      Log Koc:  3.420 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+008  hours   (4.318E+006 days)
    Half-Life from Model Lake : 1.131E+009  hours   (4.711E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00839         1.95         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


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