ChemSpider 2D Image | 3-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)benzoic acid | C16H15NO4S

3-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)benzoic acid

  • Molecular FormulaC16H15NO4S
  • Average mass317.360 Da
  • Monoisotopic mass317.072174 Da
  • ChemSpider ID621917

More details:

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

3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzoic acid
3-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)benzoic acid
3-(3,4-Dihydro-2(1H)-isochinolinylsulfonyl)benzoesäure [German] [ACD/IUPAC Name]
3-(3,4-Dihydro-2(1H)-isoquinolinylsulfonyl)benzoic acid [ACD/IUPAC Name]
3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid
327092-81-9 [RN]
Acide 3-(3,4-dihydro-2(1H)-isoquinoléinylsulfonyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(3,4-dihydro-2(1H)-isoquinolinyl)sulfonyl]- [ACD/Index Name]
0SZ
3-((3,4-Dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05946210 [DBID]
EU-0040696 [DBID]
TimTec1_006094 [DBID]
ZERO/006075 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 555.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 289.5±32.9 °C
Index of Refraction: 1.644
Molar Refractivity: 82.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 4.67
ACD/KOC (pH 5.5): 33.00
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.77
Polar Surface Area: 83 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 227.1±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-010  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  23.13
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3991 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 :   1.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -10.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8280
   Biowin2 (Non-Linear Model)     :   0.8178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1190
   Biowin6 (MITI Non-Linear Model):   0.0376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0891
 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):  6.52E-006 Pa (4.89E-008 mm Hg)
  Log Koa (Koawin est  ): 13.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.46 
       Octanol/air (Koa) model:  4.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0962 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1981
      Log Koc:  3.297 

 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: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.478E+008  hours   (2.699E+007 days)
    Half-Life from Model Lake : 7.067E+009  hours   (2.945E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.000317        9.47         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.336           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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