ChemSpider 2D Image | 2-Amino-4-{4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]phenyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile | C20H19F3N2O4

2-Amino-4-{4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]phenyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

  • Molecular FormulaC20H19F3N2O4
  • Average mass408.371 Da
  • Monoisotopic mass408.129700 Da
  • ChemSpider ID3726698

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

2-Amino-4-{4-methoxy-3-[(2,2,2-trifluorethoxy)methyl]phenyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-{4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]phenyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-{4-méthoxy-3-[(2,2,2-trifluoroéthoxy)méthyl]phényl}-5-oxo-5,6,7,8-tétrahydro-4H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
4H-1-Benzopyran-3-carbonitrile, 2-amino-5,6,7,8-tetrahydro-4-[4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]phenyl]-5-oxo- [ACD/Index Name]
(4S)-2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
2-amino-4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
2-amino-4-{4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]phenyl}-5-oxo-4H-6,7,8-t rihydrochromene-3-carbonitrile
2-amino-4-{4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]phenyl}-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile
352686-98-7 [RN]
AC1NCDDB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12117469 [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: 588.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.0±30.1 °C
    Index of Refraction: 1.561
    Molar Refractivity: 95.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.34
    ACD/KOC (pH 5.5): 481.39
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.57
    ACD/KOC (pH 7.4): 484.17
    Polar Surface Area: 95 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 51.1±5.0 dyne/cm
    Molar Volume: 295.2±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-010  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  208.7
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  916.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.003E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -11.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0078
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5530  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9291  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0384
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5036
 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):  3.6E-006 Pa (2.7E-008 mm Hg)
  Log Koa (Koawin est  ): 13.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.4523 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.450625 E-17 cm3/molecule-sec
      Half-Life =     0.154 Days (at 7E11 mol/cm3)
      Half-Life =      3.691 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  464.2
      Log Koc:  2.667 

 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 = 0.975 (BCF = 9.435)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.588E+010  hours   (6.617E+008 days)
    Half-Life from Model Lake : 1.733E+011  hours   (7.219E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       1.36e-005       1.16         1000       
   Water     18.9            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  0.0967          3.89e+004    0          
     Persistence Time: 3.51e+003 hr

    Click to predict properties on the Chemicalize site


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