ChemSpider 2D Image | 2-Amino-4-[4-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carbonitrile | C21H13F3N2O

2-Amino-4-[4-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carbonitrile

  • Molecular FormulaC21H13F3N2O
  • Average mass366.336 Da
  • Monoisotopic mass366.097992 Da
  • ChemSpider ID2085934

More details:

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

2-Amino-4-[4-(trifluormethyl)phenyl]-4H-benzo[h]chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-[4-(trifluoromethyl)phenyl]-4H-benzo[h]chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-[4-(trifluorométhyl)phényl]-4H-benzo[h]chromène-3-carbonitrile [French] [ACD/IUPAC Name]
4H-Naphtho[1,2-b]pyran-3-carbonitrile, 2-amino-4-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
149550-39-0 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 536.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.5±30.1 °C
    Index of Refraction: 1.659
    Molar Refractivity: 95.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 5396.77
    ACD/KOC (pH 5.5): 16323.56
    ACD/LogD (pH 7.4): 5.21
    ACD/BCF (pH 7.4): 5407.08
    ACD/KOC (pH 7.4): 16354.77
    Polar Surface Area: 59 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 57.4±5.0 dyne/cm
    Molar Volume: 258.3±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-010  (Modified Grain method)
    Subcooled liquid VP: 6.19E-008 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):  18.67
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.934E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -7.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7001
   Biowin2 (Non-Linear Model)     :   0.6718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6857  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0315  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0470
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1557
 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):  8.25E-006 Pa (6.19E-008 mm Hg)
  Log Koa (Koawin est  ): 11.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  0.0386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.1557 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.017 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
      Half-Life =     4.030 Days (at 7E11 mol/cm3)
      Half-Life =     96.717 Hrs
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.805E+005
      Log Koc:  5.991 

 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 = 2.153 (BCF = 142.4)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.406E+006  hours   (5.859E+004 days)
    Half-Life from Model Lake : 1.534E+007  hours   (6.391E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.0114          1.99         1000       
   Water     5.8             4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  1.13            3.89e+004    0          
     Persistence Time: 5.46e+003 hr

    Click to predict properties on the Chemicalize site


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