ChemSpider 2D Image | 4-Amino-3-methoxybenzaldehyde | C8H9NO2

4-Amino-3-methoxybenzaldehyde

  • Molecular FormulaC8H9NO2
  • Average mass151.163 Da
  • Monoisotopic mass151.063324 Da
  • ChemSpider ID14406201

More details:






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

4-Amino-3-methoxybenzaldehyd [German] [ACD/IUPAC Name]
4-Amino-3-methoxybenzaldehyde [ACD/IUPAC Name]
4-Amino-3-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
90151-40-9 [RN]
Benzaldehyde, 4-amino-3-methoxy- [ACD/Index Name]
Benzaldehyde, 4-amino-3-methoxy- (9CI)
Benzaldehyde,4-amino-3-methoxy-(9CI)
Benzaldehyde,4-amino-3-methoxy-(9Cl)
c8h9no2
http://en.atomaxchem.com/90151-40-9.html
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 310.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 175.3±20.0 °C
Index of Refraction: 1.606
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.09
ACD/KOC (pH 5.5): 111.47
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.09
ACD/KOC (pH 7.4): 111.50
Polar Surface Area: 52 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 127.4±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00162  (Modified Grain method)
    Subcooled liquid VP: 0.00433 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):  1.344e+004
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-010  atm-m3/mole
   Group Method:   9.30E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.398E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -7.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8584
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6944  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7950  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7364
   Biowin6 (MITI Non-Linear Model):   0.7992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4930
 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):  0.577 Pa (0.00433 mm Hg)
  Log Koa (Koawin est  ): 8.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E-006 
       Octanol/air (Koa) model:  0.000158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000188 
       Mackay model           :  0.000416 
       Octanol/air (Koa) model:  0.0125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3710 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.741E+004  hours   (3225 days)
    Half-Life from Model Lake : 8.445E+005  hours   (3.519E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.095           5.31         1000       
   Water     43.8            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 889 hr




                    

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