ChemSpider 2D Image | FDDNP | C18H16FN3

FDDNP

  • Molecular FormulaC18H16FN3
  • Average mass293.338 Da
  • Monoisotopic mass293.132813 Da
  • ChemSpider ID21376959

More details:

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

(1-{6-[(2-Fluorethyl)(methyl)amino]-2-naphthyl}ethyliden)malononitril [German] [ACD/IUPAC Name]
(1-{6-[(2-Fluoroethyl)(methyl)amino]-2-naphthyl}ethylidene)malononitrile [ACD/IUPAC Name]
(1-{6-[(2-Fluoroéthyl)(méthyl)amino]-2-naphtyl}éthylidène)malononitrile [French] [ACD/IUPAC Name]
(1-{6-[(2-fluoroethyl)(methyl)amino]naphthalen-2-yl}ethylidene)propanedinitrile
2-(1-(6-((2-fluoroethyl)(methyl)amino)-2-naphthyl)ethylidene)malononitrile
FDDNP
Propanedinitrile, 2-[1-[6-[(2-fluoroethyl)methylamino]-2-naphthalenyl]ethylidene]- [ACD/Index Name]
2-(1-(6-((2-fluoroethyl)(methyl)amino)naphthalen-2-yl)ethylidene)malononitrile
2-(1-{6-[(2-fluoroethyl)(methyl)amino]-2-naphthyl}ethylidene)malononitrile
590365-47-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 478.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.4±28.7 °C
Index of Refraction: 1.618
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 811.58
ACD/KOC (pH 5.5): 4205.37
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 813.50
ACD/KOC (pH 7.4): 4215.33
Polar Surface Area: 51 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 247.4±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-008  (Modified Grain method)
    Subcooled liquid VP: 4.14E-007 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):  1.156
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.897 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.207E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -8.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0166
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1314  (months      )
   Biowin4 (Primary Survey Model) :   3.0061  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0643
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9185
 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):  5.52E-005 Pa (4.14E-007 mm Hg)
  Log Koa (Koawin est  ): 12.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0543 
       Octanol/air (Koa) model:  1.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.663 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.6234 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.034125 E-17 cm3/molecule-sec
      Half-Life =    33.582 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.945E+005
      Log Koc:  5.289 

 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 = 2.726 (BCF = 532.1)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+007  hours   (4.737E+005 days)
    Half-Life from Model Lake :  1.24E+008  hours   (5.168E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.00133         1.22         1000       
   Water     7.96            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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