ChemSpider 2D Image | 2-Amino-7-dimethylamino-4-(4-fluoro-phenyl)-4H-chromene-3-carbonitrile | C18H16FN3O

2-Amino-7-dimethylamino-4-(4-fluoro-phenyl)-4H-chromene-3-carbonitrile

  • Molecular FormulaC18H16FN3O
  • Average mass309.337 Da
  • Monoisotopic mass309.127747 Da
  • ChemSpider ID2408521

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

2-Amino-7-(dimethylamino)-4-(4-fluorophenyl)-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-7-(diméthylamino)-4-(4-fluorophényl)-4H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
2-Amino-7-(dimethylamino)-4-(4-fluorphenyl)-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-7-dimethylamino-4-(4-fluoro-phenyl)-4H-chromene-3-carbonitrile
4H-1-Benzopyran-3-carbonitrile, 2-amino-7-(dimethylamino)-4-(4-fluorophenyl)- [ACD/Index Name]
(4S)-2-Amino-7-(dimethylamino)-4-(4-fluorophenyl)-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
674800-20-5 [RN]
AC1MKFT2
AGN-PC-0JWXF7
AKOS000670112
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/41932173 [DBID]
BAS 07418358 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 508.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.3±30.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 85.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 174.02
    ACD/KOC (pH 5.5): 1362.03
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.40
    ACD/KOC (pH 7.4): 1490.22
    Polar Surface Area: 62 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 58.7±5.0 dyne/cm
    Molar Volume: 237.0±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-008  (Modified Grain method)
    Subcooled liquid VP: 7.12E-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):  1308
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1500.6 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 :   1.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.575E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -9.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2324
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6629  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1136  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0731
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7920
 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):  9.49E-005 Pa (7.12E-007 mm Hg)
  Log Koa (Koawin est  ): 11.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0316 
       Octanol/air (Koa) model:  0.0301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.533 
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  0.706 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.0296 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 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): 0.625 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9144
      Log Koc:  3.961 

 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 = 0.797 (BCF = 6.273)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.918E+007  hours   (2.466E+006 days)
    Half-Life from Model Lake : 6.456E+008  hours   (2.69E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.000211        1.08         1000       
   Water     25.1            4.32e+003    1000       
   Soil      74.8            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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