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Search term: MF = 'C_{25}H_{30}N_{4}O_{3}'
ChemSpider 2D Image | 4-(4-Methoxyphenyl)-7,7-dimethyl-2-{(E)-[(4-methyl-1-piperazinyl)methylene]amino}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile | C25H30N4O3

4-(4-Methoxyphenyl)-7,7-dimethyl-2-{(E)-[(4-methyl-1-piperazinyl)methylene]amino}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

  • Molecular FormulaC25H30N4O3
  • Average mass434.531 Da
  • Monoisotopic mass434.231781 Da
  • ChemSpider ID7843382

  • Double-bond stereo - Double-bond stereo

More details:

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

4-(4-Methoxyphenyl)-7,7-dimethyl-2-{(E)-[(4-methyl-1-piperazinyl)methylen]amino}-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-7,7-dimethyl-2-{(E)-[(4-methyl-1-piperazinyl)methylene]amino}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-7,7-diméthyl-2-{(E)-[(4-méthyl-1-pipérazinyl)méthylène]amino}-5-oxo-5,6,7,8-tétrahydro-4H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-7,7-dimethyl-2-{[(E)-(4-methylpiperazin-1-yl)methylene]amino}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
4H-1-Benzopyran-3-carbonitrile, 5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7,7-dimethyl-2-[[(1E)-(4-methyl-1-piperazinyl)methylene]amino]-5-oxo- [ACD/Index Name]
4-(4-Methoxy-phenyl)-7,7-dimethyl-2-[(4-methyl-piperazin-1-ylmethylene)-amino]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
4-(4-methoxyphenyl)-7,7-dimethyl-2-[(E)-(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
4-(4-methoxyphenyl)-7,7-dimethyl-2-{[(E)-(4-methylpiperazin-1-yl)methylidene]amino}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
848729-35-1 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 585.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 308.1±32.9 °C
    Index of Refraction: 1.613
    Molar Refractivity: 123.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.59
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 7.60
    ACD/KOC (pH 7.4): 75.04
    Polar Surface Area: 78 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 45.5±7.0 dyne/cm
    Molar Volume: 355.9±7.0 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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-012  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  43.73
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  302.87 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -16.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6519
   Biowin2 (Non-Linear Model)     :   0.4771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5341  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7005  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1864
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3746
 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):  2.16E-007 Pa (1.62E-009 mm Hg)
  Log Koa (Koawin est  ): 19.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.9 
       Octanol/air (Koa) model:  3.26E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.5799 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.154E+005
      Log Koc:  5.333 

 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 = 1.439 (BCF = 27.5)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.1E+015  hours   (4.581E+013 days)
    Half-Life from Model Lake : 1.199E+016  hours   (4.998E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       2.25e-009       1.21         1000       
   Water     8.64            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.142           3.89e+004    0          
     Persistence Time: 5.76e+003 hr

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