ChemSpider 2D Image | 6-(2-Fluoro-benzyl)-2,4-dimethyl-4,6-dihydro-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one | C17H14FN3OS

6-(2-Fluoro-benzyl)-2,4-dimethyl-4,6-dihydro-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one

  • Molecular FormulaC17H14FN3OS
  • Average mass327.376 Da
  • Monoisotopic mass327.084167 Da
  • ChemSpider ID568868

More details:

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

10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.0²,?]dodeca-1(8),2(6),4,11-tetraen-9-one
5H-Thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one, 6-[(2-fluorophenyl)methyl]-4,6-dihydro-2,4-dimethyl- [ACD/Index Name]
6-(2-Fluorbenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-on [German] [ACD/IUPAC Name]
6-(2-Fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one [ACD/IUPAC Name]
6-(2-Fluorobenzyl)-2,4-diméthyl-4,6-dihydro-5H-thiéno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one [French] [ACD/IUPAC Name]
6-(2-Fluoro-benzyl)-2,4-dimethyl-4,6-dihydro-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
842112-70-3 [RN]
10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
6-(2-Fluorobenzyl)-2,4-dimethyl-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5(6H)-one
6-[(2-fluorophenyl)methyl]-2,4-dimethyl-5-thieno[3,4]pyrrolo[1,3-d]pyridazinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000076148 [DBID]
SMR000000723 [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: 537.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.6±32.9 °C
    Index of Refraction: 1.704
    Molar Refractivity: 89.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 613.60
    ACD/KOC (pH 5.5): 3444.84
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 613.60
    ACD/KOC (pH 7.4): 3444.85
    Polar Surface Area: 66 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 231.5±7.0 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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-010  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  2.601
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.231E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -10.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1636
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9939  (months      )
   Biowin4 (Primary Survey Model) :   3.3203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2269
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0667
 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):  5.89E-006 Pa (4.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.509 
       Octanol/air (Koa) model:  81.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1326 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.511E+005
      Log Koc:  5.179 

 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 = 2.467 (BCF = 293.1)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.122E+009  hours   (4.676E+007 days)
    Half-Life from Model Lake : 1.224E+010  hours   (5.101E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.000124        6.91         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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