ChemSpider 2D Image | 4-(4-Allyloxy-3-methoxy-phenyl)-2-amino-4H-benzo[h]chromene-3-carbonitrile | C24H20N2O3

4-(4-Allyloxy-3-methoxy-phenyl)-2-amino-4H-benzo[h]chromene-3-carbonitrile

  • Molecular FormulaC24H20N2O3
  • Average mass384.427 Da
  • Monoisotopic mass384.147400 Da
  • ChemSpider ID2215080

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

4-(4-Allyloxy-3-methoxy-phenyl)-2-amino-4H-benzo[h]chromene-3-carbonitrile
4-[4-(Allyloxy)-3-methoxyphenyl]-2-amino-4H-benzo[h]chromen-3-carbonitril [German] [ACD/IUPAC Name]
4-[4-(Allyloxy)-3-methoxyphenyl]-2-amino-4H-benzo[h]chromene-3-carbonitrile [ACD/IUPAC Name]
4-[4-(Allyloxy)-3-méthoxyphényl]-2-amino-4H-benzo[h]chromène-3-carbonitrile [French] [ACD/IUPAC Name]
4H-Naphtho[1,2-b]pyran-3-carbonitrile, 2-amino-4-[3-methoxy-4-(2-propen-1-yloxy)phenyl]- [ACD/Index Name]
(4S)-2-amino-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
2-amino-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
2-amino-4-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile
592514-26-6 [RN]
AC1MGUTH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-698/41742498 [DBID]
BAS 06808623 [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: 598.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.6±30.1 °C
    Index of Refraction: 1.674
    Molar Refractivity: 112.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2308.98
    ACD/KOC (pH 5.5): 8889.08
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2314.07
    ACD/KOC (pH 7.4): 8908.67
    Polar Surface Area: 78 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 61.4±5.0 dyne/cm
    Molar Volume: 298.4±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-012  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  36.61
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27414 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 :   4.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.078E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -10.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4758
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0425  (months      )
   Biowin4 (Primary Survey Model) :   3.4340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3917
   Biowin6 (MITI Non-Linear Model):   0.0586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3330
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 13.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  24.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.1835 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.484375 E-17 cm3/molecule-sec
      Half-Life =     0.772 Days (at 7E11 mol/cm3)
      Half-Life =     18.529 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.063E+006
      Log Koc:  6.026 

 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 = 1.790 (BCF = 61.64)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.72E+009  hours   (1.133E+008 days)
    Half-Life from Model Lake : 2.968E+010  hours   (1.236E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.00213         1.08         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.445           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


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