ChemSpider 2D Image | 3-(Dimethylamino)-2,2-dimethylpropanal | C7H15NO

3-(Dimethylamino)-2,2-dimethylpropanal

  • Molecular FormulaC7H15NO
  • Average mass129.200 Da
  • Monoisotopic mass129.115356 Da
  • ChemSpider ID76609

More details:






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

15451-14-6 [RN]
2,2-Dimethyl-3-(dimethylamino)-propionaldehyde
239-468-8 [EINECS]
3-(Dimethylamino)-2,2-dimethylpropanal [ACD/IUPAC Name]
3-(Dimethylamino)-2,2-dimethylpropanal [German] [ACD/IUPAC Name]
3-(Diméthylamino)-2,2-diméthylpropanal [French] [ACD/IUPAC Name]
3-DIMETHYLAMINO-2,2-DIMETHYLPROPIONALDEHYDE
Propanal, 3-(dimethylamino)-2,2-dimethyl- [ACD/Index Name]
[15451-14-6]
3 - Dimethylamino - 2,2 - dimethylpropionaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00043600 [DBID]
BAS 01921126 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 151.1±23.0 °C at 760 mmHg
Vapour Pressure: 3.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±3.0 kJ/mol
Flash Point: 34.2±12.0 °C
Index of Refraction: 1.429
Molar Refractivity: 38.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -1.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.97
Polar Surface Area: 20 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 148.7±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.276e+005
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   7.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -5.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5815
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7730
   Biowin6 (MITI Non-Linear Model):   0.8328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7427
 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):  407 Pa (3.05 mm Hg)
  Log Koa (Koawin est  ): 5.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-009 
       Octanol/air (Koa) model:  1.91E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-007 
       Mackay model           :  5.9E-007 
       Octanol/air (Koa) model:  1.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.2265 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.28E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.64
      Log Koc:  1.166 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8457  hours   (352.4 days)
    Half-Life from Model Lake : 9.236E+004  hours   (3848 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.157           2.07         1000       
   Water     52.1            900          1000       
   Soil      47.7            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 607 hr




                    

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