ChemSpider 2D Image | RS-127445 | C17H16FN3

RS-127445

  • Molecular FormulaC17H16FN3
  • Average mass281.327 Da
  • Monoisotopic mass281.132813 Da
  • ChemSpider ID170590

More details:

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

0JAU3P8OBM
199864-87-4 [RN]
2-Pyrimidinamine, 4-(4-fluoro-1-naphthalenyl)-6-(1-methylethyl)- [ACD/Index Name]
4-(4-Fluor-1-naphthyl)-6-isopropyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-(4-fluoro-1-naphthalenyl)-6-(1-methylethyl)-2-pyrimidinamine
4-(4-Fluoro-1-naphthyl)-6-isopropyl-2-pyrimidinamine [ACD/IUPAC Name]
4-(4-Fluoro-1-naphthyl)-6-isopropylpyrimidin-2-amine
4-(4-Fluoro-1-naphtyl)-6-isopropyl-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-(4-fluoronaphthalen-1-yl)-6-(propan-2-yl)pyrimidin-2-amine
4-(4-fluoronaphthalen-1-yl)-6-isopropylpyrimidin-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RS 127445 [DBID]
RS-127445 [DBID] [Wiki]
MT 500 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 472.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.8±29.3 °C
    Index of Refraction: 1.638
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 942.54
    ACD/KOC (pH 5.5): 4678.34
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 946.43
    ACD/KOC (pH 7.4): 4697.62
    Polar Surface Area: 52 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 231.8±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  2.368
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.377E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -5.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3755
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9607  (months      )
   Biowin4 (Primary Survey Model) :   3.2784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2166
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3503
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 10.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.00291 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4805 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.697E+004
      Log Koc:  4.230 

 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 = 2.747 (BCF = 558.1)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.576E+004  hours   (656.9 days)
    Half-Life from Model Lake : 1.721E+005  hours   (7172 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.0826          4.55         1000       
   Water     10.8            1.44e+003    1000       
   Soil      78.9            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


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