ChemSpider 2D Image | [6-Ethyl-7-hydroxy-3-(4-nitrophenyl)-4-oxo-4H-chromen-8-yl]-N,N-dimethylmethanaminium | C20H21N2O5

[6-Ethyl-7-hydroxy-3-(4-nitrophenyl)-4-oxo-4H-chromen-8-yl]-N,N-dimethylmethanaminium

  • Molecular FormulaC20H21N2O5
  • Average mass369.391 Da
  • Monoisotopic mass369.144501 Da
  • ChemSpider ID5357838

  • Charge - Charge

More details:

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

[6-Ethyl-7-hydroxy-3-(4-nitrophenyl)-4-oxo-4H-chromen-8-yl]-N,N-dimethylmethanaminium [ACD/IUPAC Name]
[6-Ethyl-7-hydroxy-3-(4-nitrophenyl)-4-oxo-4H-chromen-8-yl]-N,N-dimethylmethanaminium [German] [ACD/IUPAC Name]
[6-Éthyl-7-hydroxy-3-(4-nitrophényl)-4-oxo-4H-chromén-8-yl]-N,N-diméthylméthanaminium [French] [ACD/IUPAC Name]
4H-1-Benzopyran-8-methanaminium, 6-ethyl-7-hydroxy-N,N-dimethyl-3-(4-nitrophenyl)-4-oxo- [ACD/Index Name]

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

ZINC01504650 [DBID]

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

Density:
Boiling Point: 565.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 295.8±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 7.86
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 2.97
ACD/KOC (pH 7.4): 19.75
Polar Surface Area: 97 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  59.17
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.603E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -15.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3711
   Biowin2 (Non-Linear Model)     :   0.0248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8616  (months      )
   Biowin4 (Primary Survey Model) :   2.9459  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3419
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5045
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 18.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  2.2E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.1231 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.544E+004
      Log Koc:  4.549 

 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 = 1.261 (BCF = 18.23)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.443E+013  hours   (3.935E+012 days)
    Half-Life from Model Lake :  1.03E+015  hours   (4.292E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       7.19e-008       1.22         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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