ChemSpider 2D Image | 2-Formyl-4-nitrophenyl 4-methoxybenzoate | C15H11NO6

2-Formyl-4-nitrophenyl 4-methoxybenzoate

  • Molecular FormulaC15H11NO6
  • Average mass301.251 Da
  • Monoisotopic mass301.058624 Da
  • ChemSpider ID3965534

More details:

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

2-Formyl-4-nitrophenyl 4-methoxybenzoate [ACD/IUPAC Name]
2-Formyl-4-nitrophenyl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de 2-formyl-4-nitrophényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, 2-formyl-4-nitrophenyl ester [ACD/Index Name]
(2-formyl-4-nitrophenyl) 4-methoxybenzoate
4-Methoxy-benzoic acid 2-formyl-4-nitro-phenyl ester
847570-35-8 [RN]
MFCD06447087

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 534.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 245.3±32.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 77.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 289.46
    ACD/KOC (pH 5.5): 2011.91
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 289.46
    ACD/KOC (pH 7.4): 2011.91
    Polar Surface Area: 98 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 220.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-008  (Modified Grain method)
    Subcooled liquid VP: 1.64E-006 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):  26.28
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.984E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -9.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8898
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8074  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6366
   Biowin6 (MITI Non-Linear Model):   0.2311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3469
 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):  0.000219 Pa (1.64E-006 mm Hg)
  Log Koa (Koawin est  ): 12.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0137 
       Octanol/air (Koa) model:  0.367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.331 
       Mackay model           :  0.523 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3932 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  279.8
      Log Koc:  2.447 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.043E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.984  days   
  Kb Half-Life at pH 7:      19.842  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.349 (BCF = 22.32)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.36E+008  hours   (5.668E+006 days)
    Half-Life from Model Lake : 1.484E+009  hours   (6.184E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       9.85e-005       6.86         1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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