ChemSpider 2D Image | 2-[(2,5-Difluorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline | C15H13F2NO2S

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

  • Molecular FormulaC15H13F2NO2S
  • Average mass309.331 Da
  • Monoisotopic mass309.063507 Da
  • ChemSpider ID4968906

More details:

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

2-[(2,5-Difluorophényl)sulfonyl]-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-[(2,5-Difluorophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
2-[(2,5-Difluorphenyl)sulfonyl]-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
Isoquinoline, 2-[(2,5-difluorophenyl)sulfonyl]-1,2,3,4-tetrahydro- [ACD/Index Name]
1,4-difluoro-2-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)benzene
2-(2,5-Difluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-isoquinoline
2-(2,5-difluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
899236-14-7 [RN]
MFCD05093378

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

ZINC06726000 [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: 446.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 223.9±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 76.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 546.99
    ACD/KOC (pH 5.5): 3172.85
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 546.99
    ACD/KOC (pH 7.4): 3172.85
    Polar Surface Area: 46 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 223.0±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-007  (Modified Grain method)
    Subcooled liquid VP: 7.32E-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):  9.287
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -5.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9650
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6269  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2075
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0811
 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):  0.000976 Pa (7.32E-006 mm Hg)
  Log Koa (Koawin est  ): 8.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  0.000214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0999 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.0169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5981 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.056E+004
      Log Koc:  4.782 

 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 = 2.065 (BCF = 116.1)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9449  hours   (393.7 days)
    Half-Life from Model Lake : 1.032E+005  hours   (4301 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0636          9.65         1000       
   Water     6.42            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  0.898           3.89e+004    0          
     Persistence Time: 4.97e+003 hr

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