ChemSpider 2D Image | 1(2H)-Pyridinepropanenitrile, 3,6-dihydro-4-(3-(trifluoromethyl)phenyl)- | C15H15F3N2

1(2H)-Pyridinepropanenitrile, 3,6-dihydro-4-(3-(trifluoromethyl)phenyl)-

  • Molecular FormulaC15H15F3N2
  • Average mass280.288 Da
  • Monoisotopic mass280.118744 Da
  • ChemSpider ID118728

More details:

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

1(2H)-Pyridinepropanenitrile, 3,6-dihydro-4-(3-(trifluoromethyl)phenyl)-
1(2H)-Pyridinepropanenitrile, 3,6-dihydro-4-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
3-{4-[3-(Trifluormethyl)phenyl]-3,6-dihydro-1(2H)-pyridinyl}propannitril [German] [ACD/IUPAC Name]
3-{4-[3-(Trifluoromethyl)phenyl]-3,6-dihydro-1(2H)-pyridinyl}propanenitrile [ACD/IUPAC Name]
3-{4-[3-(Trifluorométhyl)phényl]-3,6-dihydro-1(2H)-pyridinyl}propanenitrile [French] [ACD/IUPAC Name]
1(2h)-pyridinepropanenitrile,3,6-dihydro-4-(3-(trifluoromethyl)phenyl)-
84226-38-0 [RN]

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

CM 57493 [DBID]
CM-57493 [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: 390.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 190.1±27.9 °C
Index of Refraction: 1.506
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 3.89
ACD/KOC (pH 5.5): 34.60
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 87.49
ACD/KOC (pH 7.4): 778.00
Polar Surface Area: 27 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 234.0±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000119 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):  105.1
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.194E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -6.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1954
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7296  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8157  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1143
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0021
 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):  0.0159 Pa (0.000119 mm Hg)
  Log Koa (Koawin est  ): 9.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  0.00222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00678 
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0481 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.816E+004
      Log Koc:  4.582 

 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 = 1.937 (BCF = 86.49)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.381E+005  hours   (5753 days)
    Half-Life from Model Lake : 1.506E+006  hours   (6.276E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.0026          0.274        1000       
   Water     7.27            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  0.633           3.89e+004    0          
     Persistence Time: 4.45e+003 hr

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