ChemSpider 2D Image | p-Dimethylaminomethylbenzaldehyde | C10H13NO

p-Dimethylaminomethylbenzaldehyde

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID167699

More details:






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

4-[(Dimethylamino)methyl]benzaldehyd [German] [ACD/IUPAC Name]
4-[(Dimethylamino)methyl]benzaldehyde [ACD/IUPAC Name]
4-[(Diméthylamino)méthyl]benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-((dimethylamino)methyl)-
Benzaldehyde, 4-[(dimethylamino)methyl]- [ACD/Index Name]
p-Dimethylaminomethylbenzaldehyde
[36874-95-0]
36874-95-0 [RN]
4-((dimethylamino)methyl)benzaldehyde
4-(N,N-Dimethylaminomethyl)benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06800601 [DBID]
BAS 10153596 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 241.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 81.4±9.8 °C
Index of Refraction: 1.559
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.13
Polar Surface Area: 20 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 157.7±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0141  (Modified Grain method)
    Subcooled liquid VP: 0.0191 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):  3.79e+004
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.990E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -6.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7492
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5311
   Biowin6 (MITI Non-Linear Model):   0.5281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6644
 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):  2.55 Pa (0.0191 mm Hg)
  Log Koa (Koawin est  ): 7.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  2.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.25E-005 
       Mackay model           :  9.42E-005 
       Octanol/air (Koa) model:  0.00188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6893 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.341 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.6
      Log Koc:  2.092 

 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 = 0.427 (BCF = 2.673)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+005  hours   (4240 days)
    Half-Life from Model Lake :  1.11E+006  hours   (4.626E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0586          2.68         1000       
   Water     36.2            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.0894          8.1e+003     0          
     Persistence Time: 959 hr




                    

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