ChemSpider 2D Image | 6,7-Dimethoxy-2-[(2-nitrophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline | C17H18N2O6S

6,7-Dimethoxy-2-[(2-nitrophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC17H18N2O6S
  • Average mass378.400 Da
  • Monoisotopic mass378.088562 Da
  • ChemSpider ID940072

More details:

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

6,7-Dimethoxy-2-(2-nitro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline
6,7-Dimethoxy-2-[(2-nitrophenyl)sulfonyl]-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
6,7-Diméthoxy-2-[(2-nitrophényl)sulfonyl]-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
6,7-Dimethoxy-2-[(2-nitrophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-[(2-nitrophenyl)sulfonyl]- [ACD/Index Name]
2-({2-nitrophenyl}sulfonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
316360-12-0 [RN]
6,7-dimethoxy-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

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

AE-848/34956044 [DBID]
BAS 00444700 [DBID]
ZINC00828291 [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: 568.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.7±32.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 94.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.46
    ACD/KOC (pH 5.5): 1086.89
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 122.46
    ACD/KOC (pH 7.4): 1086.89
    Polar Surface Area: 110 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 274.4±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  9.198
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.091E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -10.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5808
   Biowin2 (Non-Linear Model)     :   0.5500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0023  (months      )
   Biowin4 (Primary Survey Model) :   3.2791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2523
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0028
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 12.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  2.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5422 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.377E+004
      Log Koc:  4.139 

 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 = 1.343 (BCF = 22.01)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+009  hours   (4.314E+007 days)
    Half-Life from Model Lake : 1.129E+010  hours   (4.706E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.00052         3.27         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

    Click to predict properties on the Chemicalize site


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