ChemSpider 2D Image | (7-Hydroxy-2-oxo-2H-chromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate | C19H15NO9

(7-Hydroxy-2-oxo-2H-chromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate

  • Molecular FormulaC19H15NO9
  • Average mass401.324 Da
  • Monoisotopic mass401.074677 Da
  • ChemSpider ID5899752

More details:

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

(7-Hydroxy-2-oxo-2H-chromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate [ACD/IUPAC Name]
(7-Hydroxy-2-oxo-2H-chromen-4-yl)methyl-4,5-dimethoxy-2-nitrobenzoat [German] [ACD/IUPAC Name]
4,5-Diméthoxy-2-nitrobenzoate de (7-hydroxy-2-oxo-2H-chromén-4-yl)méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4,5-dimethoxy-2-nitro-, (7-hydroxy-2-oxo-2H-1-benzopyran-4-yl)methyl ester [ACD/Index Name]

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

ZINC05246031 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 657.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 351.1±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.09
ACD/KOC (pH 5.5): 1248.90
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 97.47
ACD/KOC (pH 7.4): 816.46
Polar Surface Area: 137 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 276.7±3.0 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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-013  (Modified Grain method)
    Subcooled liquid VP: 4.48E-011 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):  84.55
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.026 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -15.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9794
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8122  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5703
   Biowin6 (MITI Non-Linear Model):   0.0879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7186
 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):  5.97E-009 Pa (4.48E-011 mm Hg)
  Log Koa (Koawin est  ): 17.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  502 
       Octanol/air (Koa) model:  8.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5487 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.929 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2772
      Log Koc:  3.443 

 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 = 0.869 (BCF = 7.404)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.591E+014  hours   (6.631E+012 days)
    Half-Life from Model Lake : 1.736E+015  hours   (7.234E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       2.27e-006       1.32         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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