ChemSpider 2D Image | 3-METHOXY-4-(P-NITROBENZYLOXY)BENZALDEHYDE | C15H13NO5

3-METHOXY-4-(P-NITROBENZYLOXY)BENZALDEHYDE

  • Molecular FormulaC15H13NO5
  • Average mass287.267 Da
  • Monoisotopic mass287.079376 Da
  • ChemSpider ID1554168

More details:

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

3-Methoxy-4-(4-nitro-benzyloxy)-benzaldehyde
3-METHOXY-4-(4-NITROBENZYLOXY)-BENZALDEHYDE
3-METHOXY-4-(P-NITROBENZYLOXY)BENZALDEHYDE
3-Methoxy-4-[(4-nitrobenzyl)oxy]benzaldehyd [German] [ACD/IUPAC Name]
3-Methoxy-4-[(4-nitrobenzyl)oxy]benzaldehyde [ACD/IUPAC Name]
3-Méthoxy-4-[(4-nitrobenzyl)oxy]benzaldéhyde [French] [ACD/IUPAC Name]
3-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
81307-09-7 [RN]
Benzaldehyde, 3-methoxy-4-[(4-nitrophenyl)methoxy]- [ACD/Index Name]
MFCD00016711 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13038019 [DBID]
BAS 00336305 [DBID]
CCRIS 4693 [DBID]
ZINC02566049 [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: 480.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 214.1±27.9 °C
    Index of Refraction: 1.615
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 110.55
    ACD/KOC (pH 5.5): 1010.19
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 110.55
    ACD/KOC (pH 7.4): 1010.19
    Polar Surface Area: 81 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 221.6±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-007  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  20.55
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-011  atm-m3/mole
   Group Method:   1.99E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.502E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -9.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8542
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4740
   Biowin6 (MITI Non-Linear Model):   0.1144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3457
 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):  0.000487 Pa (3.65E-006 mm Hg)
  Log Koa (Koawin est  ): 12.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00616 
       Octanol/air (Koa) model:  0.303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.182 
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4455 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  783.9
      Log Koc:  2.894 

 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 = 1.518 (BCF = 32.97)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.987E+005  hours   (2.078E+004 days)
    Half-Life from Model Lake :  5.44E+006  hours   (2.267E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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          7.68         1000       
   Water     13.7            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.241           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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