ChemSpider 2D Image | 2-(4-Nitrophenyl)-2-oxoethyl 9H-xanthene-9-carboxylate | C22H15NO6

2-(4-Nitrophenyl)-2-oxoethyl 9H-xanthene-9-carboxylate

  • Molecular FormulaC22H15NO6
  • Average mass389.358 Da
  • Monoisotopic mass389.089935 Da
  • ChemSpider ID936879

More details:

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

2-(4-Nitrophenyl)-2-oxoethyl 9H-xanthene-9-carboxylate [ACD/IUPAC Name]
2-(4-Nitrophenyl)-2-oxoethyl-9H-xanthen-9-carboxylat [German] [ACD/IUPAC Name]
9H-Xanthène-9-carboxylate de 2-(4-nitrophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
9H-Xanthene-9-carboxylic acid 2-(4-nitro-phenyl)-2-oxo-ethyl ester
9H-Xanthene-9-carboxylic acid, 2-(4-nitrophenyl)-2-oxoethyl ester [ACD/Index Name]

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

BAS 00722640 [DBID]
ZINC00822848 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 221.7±32.1 °C
Index of Refraction: 1.646
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2229.96
ACD/KOC (pH 5.5): 8675.75
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2229.96
ACD/KOC (pH 7.4): 8675.75
Polar Surface Area: 98 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 282.5±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-011  (Modified Grain method)
    Subcooled liquid VP: 7.87E-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):  0.01166
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040451 mg/L

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

 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]:  2.658E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -10.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6247
   Biowin2 (Non-Linear Model)     :   0.8058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1539  (months      )
   Biowin4 (Primary Survey Model) :   3.3929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1612
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6205
 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):  1.05E-006 Pa (7.87E-009 mm Hg)
  Log Koa (Koawin est  ): 15.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86 
       Octanol/air (Koa) model:  665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7196 E-12 cm3/molecule-sec
      Half-Life =     0.780 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.355 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.967E+004
      Log Koc:  4.901 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.399E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.537  days   
  Kb Half-Life at pH 7:     125.367  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.053 (BCF = 113)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.738E+009  hours   (1.141E+008 days)
    Half-Life from Model Lake : 2.987E+010  hours   (1.244E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.000299        18.7         1000       
   Water     7.26            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

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