ChemSpider 2D Image | 2-Amino-4-{5-[(2-chloro-4-fluorophenoxy)methyl]-2-furyl}-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile | C24H18ClFN4O2

2-Amino-4-{5-[(2-chloro-4-fluorophenoxy)methyl]-2-furyl}-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile

  • Molecular FormulaC24H18ClFN4O2
  • Average mass448.877 Da
  • Monoisotopic mass448.110229 Da
  • ChemSpider ID10012806

More details:

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

1,3,3(4H)-Naphthalenetricarbonitrile, 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2-furanyl]-4a,5,6,7-tetrahydro- [ACD/Index Name]
2-Amino-4-{5-[(2-chlor-4-fluorphenoxy)methyl]-2-furyl}-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalintricarbonitril [German] [ACD/IUPAC Name]
2-Amino-4-{5-[(2-chloro-4-fluorophénoxy)méthyl]-2-furyl}-4a,5,6,7-tétrahydro-1,3,3(4H)-naphtalènetricarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-{5-[(2-chloro-4-fluorophenoxy)methyl]-2-furyl}-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile [ACD/IUPAC Name]
2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
2-amino-4-{5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl}-3,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
2-amino-4-{5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl}-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
445033-53-4 [RN]
AGN-PC-00H78K
AKOS024348568
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41021508 [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: 739.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.9±3.0 kJ/mol
    Flash Point: 401.3±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 113.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2972.51
    ACD/KOC (pH 5.5): 10636.28
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 2993.19
    ACD/KOC (pH 7.4): 10710.29
    Polar Surface Area: 120 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 69.1±5.0 dyne/cm
    Molar Volume: 316.3±5.0 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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-014  (Modified Grain method)
    Subcooled liquid VP: 3.98E-011 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):  0.1752
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.220E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -15.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6189
   Biowin2 (Non-Linear Model)     :   0.5576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0259  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7511  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0352
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5051
 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):  5.31E-009 Pa (3.98E-011 mm Hg)
  Log Koa (Koawin est  ): 21.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  565 
       Octanol/air (Koa) model:  4.85E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.4446 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.711125 E-17 cm3/molecule-sec
      Half-Life =     0.670 Days (at 7E11 mol/cm3)
      Half-Life =     16.074 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.219E+007
      Log Koc:  7.346 

 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 = 3.519 (BCF = 3307)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.317E+014  hours   (1.382E+013 days)
    Half-Life from Model Lake : 3.618E+015  hours   (1.508E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       1.88e-007       1.52         1000       
   Water     2.01            4.32e+003    1000       
   Soil      71.4            8.64e+003    1000       
   Sediment  26.6            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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