ChemSpider 2D Image | 3-Methyl-6-(3-(3-(trifluoromethyl)phenyl)-1-pyrrolidinyl)pyridazine | C16H16F3N3

3-Methyl-6-(3-(3-(trifluoromethyl)phenyl)-1-pyrrolidinyl)pyridazine

  • Molecular FormulaC16H16F3N3
  • Average mass307.314 Da
  • Monoisotopic mass307.129639 Da
  • ChemSpider ID115343

More details:

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

3-Methyl-6-(3-(3-(trifluoromethyl)phenyl)-1-pyrrolidinyl)pyridazine
3-Methyl-6-{3-[3-(trifluormethyl)phenyl]-1-pyrrolidinyl}pyridazin [German] [ACD/IUPAC Name]
3-Methyl-6-{3-[3-(trifluoromethyl)phenyl]-1-pyrrolidinyl}pyridazine [ACD/IUPAC Name]
3-Méthyl-6-{3-[3-(trifluorométhyl)phényl]-1-pyrrolidinyl}pyridazine [French] [ACD/IUPAC Name]
Pyridazine, 3-methyl-6-(3-(3-(trifluoromethyl)phenyl)-1-pyrrolidinyl)-
Pyridazine, 3-methyl-6-[3-[3-(trifluoromethyl)phenyl]-1-pyrrolidinyl]- [ACD/Index Name]
125119-07-5 [RN]
PYRIDAZINE,3-METHYL-6-[3-[3-(TRIFLUOROMETHYL)PHENYL]-1-PYRROLIDINYL]-
R 66,703

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

AIDS215337 [DBID]
AIDS-215337 [DBID]
R 66703 [DBID]
R-66703 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 442.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.4±28.7 °C
Index of Refraction: 1.542
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 294.24
ACD/KOC (pH 5.5): 1690.10
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 559.69
ACD/KOC (pH 7.4): 3214.76
Polar Surface Area: 29 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 244.4±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-007  (Modified Grain method)
    Subcooled liquid VP: 8.82E-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):  0.6107
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.642E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -5.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0151
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6026  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7049  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0946
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6245
 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):  0.00118 Pa (8.82E-006 mm Hg)
  Log Koa (Koawin est  ): 10.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00255 
       Octanol/air (Koa) model:  0.0214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0844 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.632 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4862 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.513E+004
      Log Koc:  4.180 

 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 = 3.141 (BCF = 1385)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.746E+004  hours   (1561 days)
    Half-Life from Model Lake : 4.088E+005  hours   (1.703E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.023           6.67         1000       
   Water     3.61            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  17.1            3.89e+004    0          
     Persistence Time: 7.24e+003 hr

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