ChemSpider 2D Image | 4-Dipropylamino-benzaldehyde | C13H19NO

4-Dipropylamino-benzaldehyde

  • Molecular FormulaC13H19NO
  • Average mass205.296 Da
  • Monoisotopic mass205.146667 Da
  • ChemSpider ID62386

More details:

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

4-(Dipropylamino)benzaldehyd [German] [ACD/IUPAC Name]
4-(Dipropylamino)benzaldehyde [ACD/IUPAC Name]
4-(Dipropylamino)benzaldéhyde [French] [ACD/IUPAC Name]
4-(N,N-dipropylamino)benzaldehyde
4-Dipropylamino-benzaldehyde
613-28-5 [RN]
Benzaldehyde, 4- (dipropylamino)-
Benzaldehyde, 4-(dipropylamino)- [ACD/Index Name]
p-(dipropylamino)benzaldehyde
[613-28-5] [RN]
More...

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

MFCD01014246 [DBID]
NSC 156559 [DBID]
NSC156559 [DBID]
ZINC01583083 [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: 328.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.1±3.0 kJ/mol
    Flash Point: 118.0±12.5 °C
    Index of Refraction: 1.555
    Molar Refractivity: 65.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 192.71
    ACD/KOC (pH 5.5): 1503.35
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 192.85
    ACD/KOC (pH 7.4): 1504.40
    Polar Surface Area: 20 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 205.1±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000596  (Modified Grain method)
    Subcooled liquid VP: 0.00159 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):  21.09
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.634E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -4.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7292
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6593
   Biowin6 (MITI Non-Linear Model):   0.6770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5531
 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):  0.212 Pa (0.00159 mm Hg)
  Log Koa (Koawin est  ): 8.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  6.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000511 
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.0051 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.1397 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.3
      Log Koc:  2.286 

 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 = 2.266 (BCF = 184.6)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1267  hours   (52.78 days)
    Half-Life from Model Lake : 1.394E+004  hours   (580.8 days)

 Removal In Wastewater Treatment:
    Total removal:              23.74  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.44  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.121           2.88         1000       
   Water     17.3            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  2.87            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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