ChemSpider 2D Image | 3-Allyl-2-[2-(diethylamino)ethoxy]benzaldehyde | C16H23NO2

3-Allyl-2-[2-(diethylamino)ethoxy]benzaldehyde

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID51030

More details:

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

2-[2-(Diethylamino)ethoxy]-3-(2-propen-1-yl)benzaldehyde
3-Allyl-2-[2-(diethylamino)ethoxy]benzaldehyd [German] [ACD/IUPAC Name]
3-Allyl-2-[2-(diethylamino)ethoxy]benzaldehyde [ACD/IUPAC Name]
3-Allyl-2-[2-(diéthylamino)éthoxy]benzaldéhyde [French] [ACD/IUPAC Name]
93148-15-3 [RN]
Benzaldehyde, 2-[2-(diethylamino)ethoxy]-3-(2-propen-1-yl)- [ACD/Index Name]
2-[2-(diethylamino)ethoxy]-3-(prop-2-en-1-yl)benzaldehyde
2-[2-(diethylamino)ethoxy]-3-prop-2-enylbenzaldehyde
2-β-Diethylaminoethoxy-3-allyl-benzaldehyde
3-08-00-00819 [Beilstein]
More...

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

3332352 [DBID]
BRN 3332352 [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: 372.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 179.3±27.9 °C
Index of Refraction: 1.533
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 9.20
Polar Surface Area: 30 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 259.3±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000104 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):  104.5
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.353 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 :   1.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.002E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8891
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6424
   Biowin6 (MITI Non-Linear Model):   0.5708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6220
 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):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 11.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  0.0324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.722 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.8559 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.738 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2148
      Log Koc:  3.332 

 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 = 2.275 (BCF = 188.4)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.064E+005  hours   (2.943E+004 days)
    Half-Life from Model Lake : 7.706E+006  hours   (3.211E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.00845         1.39         1000       
   Water     12              900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  2.04            8.1e+003     0          
     Persistence Time: 1.7e+003 hr

Click to predict properties on the Chemicalize site


Advertisement