ChemSpider 2D Image | [2-(Phenylsulfonyl)-1,2,3,4-tetrahydro-1-isoquinolinyl]acetic acid | C17H17NO4S

[2-(Phenylsulfonyl)-1,2,3,4-tetrahydro-1-isoquinolinyl]acetic acid

  • Molecular FormulaC17H17NO4S
  • Average mass331.386 Da
  • Monoisotopic mass331.087830 Da
  • ChemSpider ID2072573

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

(2-Benzenesulfonyl-1,2,3,4-tetrahydro-isoquinolin-1-yl)-acetic acid
[2-(Phenylsulfonyl)-1,2,3,4-tetrahydro-1-isochinolinyl]essigsäure [German] [ACD/IUPAC Name]
[2-(Phenylsulfonyl)-1,2,3,4-tetrahydro-1-isoquinolinyl]acetic acid [ACD/IUPAC Name]
[2-(Phenylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
1-Isoquinolineacetic acid, 1,2,3,4-tetrahydro-2-(phenylsulfonyl)- [ACD/Index Name]
Acide [2-(phénylsulfonyl)-1,2,3,4-tétrahydro-1-isoquinoléinyl]acétique [French] [ACD/IUPAC Name]
2-(2-(phenylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
2-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
2-[2-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/25108021 [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: 560.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 293.0±32.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 86.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 8.28
    ACD/KOC (pH 5.5): 74.37
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.19
    Polar Surface Area: 83 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 246.8±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-010  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  71.56
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.907E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -10.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8452
   Biowin2 (Non-Linear Model)     :   0.7896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7786  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0149
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1994
 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):  4.04E-006 Pa (3.03E-008 mm Hg)
  Log Koa (Koawin est  ): 13.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  5.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6534 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.081 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    :  3730
      Log Koc:  3.572 

 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: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.351E+009  hours   (5.629E+007 days)
    Half-Life from Model Lake : 1.474E+010  hours   (6.14E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.000584        6.16         1000       
   Water     17.2            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.223           3.24e+003    0          
     Persistence Time: 769 hr

    Click to predict properties on the Chemicalize site


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