ChemSpider 2D Image | 2-[(4-Methoxy-3-methylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline | C17H19NO3S

2-[(4-Methoxy-3-methylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC17H19NO3S
  • Average mass317.403 Da
  • Monoisotopic mass317.108551 Da
  • ChemSpider ID2205227

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

2-(4-Methoxy-3-methyl-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline
2-[(4-Methoxy-3-methylphenyl)sulfonyl]-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-[(4-Méthoxy-3-méthylphényl)sulfonyl]-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-[(4-Methoxy-3-methylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1,2,3,4-tetrahydro-2-[(4-methoxy-3-methylphenyl)sulfonyl]- [ACD/Index Name]
2-(4-methoxy-3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
4-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-2-methylphenyl methyl ether
496015-60-2 [RN]
AC1MG80B
AGN-PC-0KMSZI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04999299 [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: 485.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.6±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 87.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 1000.96
    ACD/KOC (pH 5.5): 4889.89
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 1000.96
    ACD/KOC (pH 7.4): 4889.89
    Polar Surface Area: 55 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 254.9±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-008  (Modified Grain method)
    Subcooled liquid VP: 7.38E-007 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):  5.322
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -6.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8377
   Biowin2 (Non-Linear Model)     :   0.8703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0292
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3544
 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):  9.84E-005 Pa (7.38E-007 mm Hg)
  Log Koa (Koawin est  ): 10.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.0076 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.524 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  0.378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0233 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.662E+004
      Log Koc:  4.425 

 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 = 2.240 (BCF = 173.8)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.998E+005  hours   (8326 days)
    Half-Life from Model Lake :  2.18E+006  hours   (9.084E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0675          7.77         1000       
   Water     12.5            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  1.94            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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