ChemSpider 2D Image | 4-(Dibutylamino)salicylaldehyde | C15H23NO2

4-(Dibutylamino)salicylaldehyde

  • Molecular FormulaC15H23NO2
  • Average mass249.349 Da
  • Monoisotopic mass249.172882 Da
  • ChemSpider ID13277517

More details:






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

4-(Dibutylamino)-2-hydroxybenzaldehyd [German] [ACD/IUPAC Name]
4-(Dibutylamino)-2-hydroxybenzaldehyde [ACD/IUPAC Name]
4-(Dibutylamino)-2-hydroxybenzaldéhyde [French] [ACD/IUPAC Name]
4-(Dibutylamino)salicylaldehyde
57771-09-2 [RN]
Benzaldehyde, 4-(dibutylamino)-2-hydroxy- [ACD/Index Name]
[57771-09-2]
'57771-09-2
http:////www.amadischem.com/proen/600358/
MFCD08276356

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-37865]
    • Safety:

      20/21/22 Novochemy [NC-37865]
      20/21/36/37/39 Novochemy [NC-37865]
      GHS07; GHS09 Novochemy [NC-37865]
      H332; H403 Novochemy [NC-37865]
      P332+P313; P305+P351+P338 Novochemy [NC-37865]
      R52/53 Novochemy [NC-37865]
      Warning Novochemy [NC-37865]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 384.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 186.1±23.7 °C
Index of Refraction: 1.565
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1301.70
ACD/KOC (pH 5.5): 5897.77
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1198.95
ACD/KOC (pH 7.4): 5432.23
Polar Surface Area: 41 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 236.6±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-006  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  1.973
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.062E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -5.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0409
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0687  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6831
   Biowin6 (MITI Non-Linear Model):   0.6672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9604
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 9.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.00237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.8444 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1087
      Log Koc:  3.036 

 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 = 2.981 (BCF = 956.7)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6044  hours   (251.8 days)
    Half-Life from Model Lake : 6.607E+004  hours   (2753 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.09            1.05         1000       
   Water     20              360          1000       
   Soil      65.6            720          1000       
   Sediment  14.2            3.24e+003    0          
     Persistence Time: 540 hr




                    

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