ChemSpider 2D Image | 4-METHOXY-3-(3-METHYL-4-NITROPHENOXYMETHYL)BENZALDEHYDE | C16H15NO5

4-METHOXY-3-(3-METHYL-4-NITROPHENOXYMETHYL)BENZALDEHYDE

  • Molecular FormulaC16H15NO5
  • Average mass301.294 Da
  • Monoisotopic mass301.095032 Da
  • ChemSpider ID513666

More details:

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

329222-76-6 [RN]
4-Methoxy-3-(3-methyl-4-nitro-phenoxymethyl)-benzaldehyde
4-METHOXY-3-(3-METHYL-4-NITROPHENOXYMETHYL)BENZALDEHYDE
4-Methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyd [German] [ACD/IUPAC Name]
4-Methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]benzaldehyde [ACD/IUPAC Name]
4-Méthoxy-3-[(3-méthyl-4-nitrophénoxy)méthyl]benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-methoxy-3-(3-methyl-4-nitrophenoxymethyl)-
Benzaldehyde, 4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]- [ACD/Index Name]
4-methoxy-3-((3-methyl-4-nitrophenoxy)methyl)benzaldehyde
4-Methoxy-3-(3-methyl-4-nitro-phenoxymethyl)-benza
More...

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

BAS 02556684 [DBID]
MFCD01459861 [DBID]
ZERO/004778 [DBID]
ZINC00035761 [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: 493.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 214.7±30.7 °C
Index of Refraction: 1.608
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 512.66
ACD/KOC (pH 5.5): 3028.99
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 512.66
ACD/KOC (pH 7.4): 3028.99
Polar Surface Area: 81 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 237.9±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  2.102
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-011  atm-m3/mole
   Group Method:   2.13E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -9.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9022
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1950  (months      )
   Biowin4 (Primary Survey Model) :   3.5870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4655
   Biowin6 (MITI Non-Linear Model):   0.0941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0694
 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):  0.000253 Pa (1.9E-006 mm Hg)
  Log Koa (Koawin est  ): 13.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  3.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.3 
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1846 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1296
      Log Koc:  3.113 

 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 = 2.337 (BCF = 217.5)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.771E+005  hours   (1.988E+004 days)
    Half-Life from Model Lake : 5.205E+006  hours   (2.169E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.014           6.55         1000       
   Water     8.97            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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