ChemSpider 2D Image | 4-(Dibutylamino)benzaldehyde | C15H23NO

4-(Dibutylamino)benzaldehyde

  • Molecular FormulaC15H23NO
  • Average mass233.349 Da
  • Monoisotopic mass233.177963 Da
  • ChemSpider ID526238

More details:

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

3297004 [Beilstein]
4-(Dibutylamino)benzaldehyd [German] [ACD/IUPAC Name]
4-(Dibutylamino)benzaldehyde [ACD/IUPAC Name]
4-(Dibutylamino)benzaldéhyde [French] [ACD/IUPAC Name]
627-526-9 [EINECS]
90134-10-4 [RN]
Benzaldehyde, 4-(dibutylamino)- [ACD/Index Name]
VHR DN4&4 [WLN]
[90134-10-4] [RN]
4-Dibutylaminobenzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

338516_SIAL [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 386.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 126.1±12.5 °C
Index of Refraction: 1.543
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1467.36
ACD/KOC (pH 5.5): 6424.78
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1471.44
ACD/KOC (pH 7.4): 6442.65
Polar Surface Area: 20 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 238.1±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000371 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):  2.171
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -4.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9327
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0477  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9578  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6747
   Biowin6 (MITI Non-Linear Model):   0.6877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1366
 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):  0.0495 Pa (0.000371 mm Hg)
  Log Koa (Koawin est  ): 9.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-005 
       Octanol/air (Koa) model:  0.000347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00219 
       Mackay model           :  0.00483 
       Octanol/air (Koa) model:  0.027 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9658 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  657.5
      Log Koc:  2.818 

 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 = 3.022 (BCF = 1053)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        766  hours   (31.92 days)
    Half-Life from Model Lake :       8484  hours   (353.5 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.95  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.236           2.79         1000       
   Water     19.8            360          1000       
   Soil      64.4            720          1000       
   Sediment  15.6            3.24e+003    0          
     Persistence Time: 542 hr

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