ChemSpider 2D Image | 2-(2-Naphthylsulfonyl)-1,2,3,4-tetrahydroisoquinoline | C19H17NO2S

2-(2-Naphthylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC19H17NO2S
  • Average mass323.409 Da
  • Monoisotopic mass323.097992 Da
  • ChemSpider ID707247

More details:

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

2-(2-Naphthylsulfonyl)-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-(2-Naphthylsulfonyl)-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
2-(2-Naphtylsulfonyl)-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-(Naphthalene-2-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline
Isoquinoline, 1,2,3,4-tetrahydro-2-(2-naphthalenylsulfonyl)- [ACD/Index Name]
112632-96-9 [RN]
2-(naphthalen-2-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
326881-77-0 [RN]

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

BAS 01927153 [DBID]
BIM-0011506.P001 [DBID]
CBMicro_011358 [DBID]
EU-0073019 [DBID]
ZINC00318779 [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: 528.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.2±32.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 93.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1820.94
    ACD/KOC (pH 5.5): 7504.42
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1820.94
    ACD/KOC (pH 7.4): 7504.42
    Polar Surface Area: 46 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 248.7±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 9.54E-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):  1.67
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.236E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -6.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6482
   Biowin2 (Non-Linear Model)     :   0.2676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4096  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2513
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4628
 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):  1.27E-005 Pa (9.54E-008 mm Hg)
  Log Koa (Koawin est  ): 10.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  0.018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0399 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.511E+005
      Log Koc:  5.400 

 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 = 2.662 (BCF = 459.1)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+005  hours   (5617 days)
    Half-Life from Model Lake : 1.471E+006  hours   (6.129E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.16            8.27         1000       
   Water     13.2            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  7.35            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement