ChemSpider 2D Image | 2-Amino-4-(4-butoxyphenyl)-6-hydroxy-4H-chromene-3-carbonitrile | C20H20N2O3

2-Amino-4-(4-butoxyphenyl)-6-hydroxy-4H-chromene-3-carbonitrile

  • Molecular FormulaC20H20N2O3
  • Average mass336.384 Da
  • Monoisotopic mass336.147400 Da
  • ChemSpider ID3466984

More details:

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

2-Amino-4-(4-butoxyphenyl)-6-hydroxy-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(4-butoxyphenyl)-6-hydroxy-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(4-butoxyphényl)-6-hydroxy-4H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
4H-1-Benzopyran-3-carbonitrile, 2-amino-4-(4-butoxyphenyl)-6-hydroxy- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 559.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 292.4±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 94.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 463.44
ACD/KOC (pH 5.5): 2809.07
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 466.81
ACD/KOC (pH 7.4): 2829.48
Polar Surface Area: 89 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 261.5±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.6E-009 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):  874.3
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -12.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5910
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4674
   Biowin6 (MITI Non-Linear Model):   0.1556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3814
 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):  3.47E-007 Pa (2.6E-009 mm Hg)
  Log Koa (Koawin est  ): 14.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65 
       Octanol/air (Koa) model:  194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.2564 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.915 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.767E+004
      Log Koc:  4.943 

 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 = 1.333 (BCF = 21.55)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.954E+010  hours   (3.314E+009 days)
    Half-Life from Model Lake : 8.677E+011  hours   (3.616E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       5.25e-005       1.8          1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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