ChemSpider 2D Image | 2-methanesulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid | C11H13NO4S

2-methanesulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

  • Molecular FormulaC11H13NO4S
  • Average mass255.290 Da
  • Monoisotopic mass255.056534 Da
  • ChemSpider ID2999276

More details:

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

1007984-74-8 [RN]
2-(Methylsulfonyl)-1,2,3,4-tetrahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
2-(Methylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
2-(methylsulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
2-methanesulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
2-methanesulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-2-(methylsulfonyl)- [ACD/Index Name]
Acide 2-(méthylsulfonyl)-1,2,3,4-tétrahydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
MFCD03021424 [MDL number]
[1007984-74-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_003408 [DBID]
EU-0099962 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 479.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 243.6±31.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 62.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): -1.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 66.7±5.0 dyne/cm
    Molar Volume: 174.5±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 3.76E-006 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):  8869
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80465 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 :   5.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.242E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -8.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7534
   Biowin2 (Non-Linear Model)     :   0.6465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9248  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7965  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0681
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4719
 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):  0.000501 Pa (3.76E-006 mm Hg)
  Log Koa (Koawin est  ): 9.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  0.000861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.0644 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9624 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.3
      Log Koc:  1.921 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.575E+007  hours   (6.562E+005 days)
    Half-Life from Model Lake : 1.718E+008  hours   (7.158E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00171         7.56         1000       
   Water     35.1            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 605 hr

    Click to predict properties on the Chemicalize site


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