ChemSpider 2D Image | 6-Methoxynicotinaldehyde | C7H7NO2

6-Methoxynicotinaldehyde

  • Molecular FormulaC7H7NO2
  • Average mass137.136 Da
  • Monoisotopic mass137.047684 Da
  • ChemSpider ID2610366

More details:






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

2-Methoxypyridine-5-carboxaldehyde
3-Pyridinecarboxaldehyde, 6-methoxy- [ACD/Index Name]
6-Methoxynicotinaldehyd [German] [ACD/IUPAC Name]
6-Methoxynicotinaldehyde [ACD/IUPAC Name]
6-Méthoxynicotinaldéhyde [French] [ACD/IUPAC Name]
6-Methoxypyridine-3-Carbaldehyde
2-Methoxypyridine-5-carbaldehyde
2-Methoxypyridine-5-carboxaldehyde, 5-Formyl-2-methoxypyridine
2-Methoxypyridine-5-carboxaldehyde, 5-Formyl-2-methoxypyridine, 6-Methoxypyridine-3-carboxaldehyde
2-Methoxypyridine-5-carboxaldehyde; 5-Formyl-2-methoxypyridine; 6-Methoxypyridine-3-carboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

533068_ALDRICH [DBID]
MFCD02683446 [DBID]
ZINC02583595 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 244.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 101.5±21.8 °C
Index of Refraction: 1.551
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.82
ACD/KOC (pH 5.5): 73.07
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.82
ACD/KOC (pH 7.4): 73.07
Polar Surface Area: 39 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 118.3±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.056  (Modified Grain method)
    Subcooled liquid VP: 0.0723 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):  1.076e+004
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6931e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.391E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -6.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9442
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9049  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9023
   Biowin6 (MITI Non-Linear Model):   0.9278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4119
 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):  9.64 Pa (0.0723 mm Hg)
  Log Koa (Koawin est  ): 7.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-007 
       Octanol/air (Koa) model:  7.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-005 
       Mackay model           :  2.49E-005 
       Octanol/air (Koa) model:  0.000582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0514 E-12 cm3/molecule-sec
      Half-Life =     0.561 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.81E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.26
      Log Koc:  1.367 

 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 = 0.114 (BCF = 1.301)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.233E+004  hours   (3014 days)
    Half-Life from Model Lake : 7.891E+005  hours   (3.288E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.108           13.5         1000       
   Water     40.9            900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 983 hr




                    

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