ChemSpider 2D Image | 2-[(2,3,5,6-Tetramethylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline | C19H23NO2S

2-[(2,3,5,6-Tetramethylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC19H23NO2S
  • Average mass329.456 Da
  • Monoisotopic mass329.144958 Da
  • ChemSpider ID3065333

More details:

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

2-[(2,3,5,6-Tetramethylphenyl)sulfonyl]-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-[(2,3,5,6-Tétraméthylphényl)sulfonyl]-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-[(2,3,5,6-Tetramethylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1,2,3,4-tetrahydro-2-[(2,3,5,6-tetramethylphenyl)sulfonyl]- [ACD/Index Name]
2-(2,3,5,6-Tetramethyl-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline
2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

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

A4126/0175905 [DBID]
ZINC06667897 [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: 509.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.1±32.9 °C
Index of Refraction: 1.591
Molar Refractivity: 94.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5110.42
ACD/KOC (pH 5.5): 15707.46
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5110.42
ACD/KOC (pH 7.4): 15707.46
Polar Surface Area: 46 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 279.7±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-009  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  0.2096
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -5.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8640
   Biowin2 (Non-Linear Model)     :   0.7713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0969  (months      )
   Biowin4 (Primary Survey Model) :   3.0298  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1527
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3773
 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):  5.21E-005 Pa (3.91E-007 mm Hg)
  Log Koa (Koawin est  ): 10.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0575 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.675 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2352 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.69E+005
      Log Koc:  5.228 

 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 = 3.442 (BCF = 2767)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8932  hours   (372.2 days)
    Half-Life from Model Lake : 9.759E+004  hours   (4066 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.0905          8.22         1000       
   Water     5.73            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  38.8            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement