ChemSpider 2D Image | 4-(4-nitrobenzyloxy)benzaldehyde | C14H11NO4

4-(4-nitrobenzyloxy)benzaldehyde

  • Molecular FormulaC14H11NO4
  • Average mass257.241 Da
  • Monoisotopic mass257.068817 Da
  • ChemSpider ID642990

More details:

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

4-(4-nitrobenzyloxy)benzaldehyde
4-[(4-Nitrobenzyl)oxy]benzaldehyd [German] [ACD/IUPAC Name]
4-[(4-Nitrobenzyl)oxy]benzaldehyde [ACD/IUPAC Name]
4-[(4-Nitrobenzyl)oxy]benzaldéhyde [French] [ACD/IUPAC Name]
67565-48-4 [RN]
Benzaldehyde, 4-[(4-nitrophenyl)methoxy]- [ACD/Index Name]
MFCD00017041 [MDL number]
4-((4-Nitrobenzyl)oxy)benzaldehyde
4-(4-Nitrophenoxy)benzaldehyde [ACD/IUPAC Name]
4-(p-Nitrobenzyloxy)benzaldehyde
More...

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

BIM-0009237.P001 [DBID]
CBMicro_009110 [DBID]
CCRIS 4693 [DBID]
ZINC00153603 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 456.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 211.0±25.2 °C
Index of Refraction: 1.634
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 240.89
ACD/KOC (pH 5.5): 1764.08
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 240.89
ACD/KOC (pH 7.4): 1764.08
Polar Surface Area: 72 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 197.6±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-007  (Modified Grain method)
    Subcooled liquid VP: 1.37E-005 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):  12.92
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-010  atm-m3/mole
   Group Method:   2.45E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.261E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -7.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7366
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4253  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3759
   Biowin6 (MITI Non-Linear Model):   0.0831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1518
 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):  0.00183 Pa (1.37E-005 mm Hg)
  Log Koa (Koawin est  ): 11.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00164 
       Octanol/air (Koa) model:  0.0495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.056 
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  0.799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2624 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1079
      Log Koc:  3.033 

 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 = 1.854 (BCF = 71.41)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.833E+005  hours   (1.597E+004 days)
    Half-Life from Model Lake : 4.181E+006  hours   (1.742E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.0185          8.48         1000       
   Water     12.3            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.582           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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